Products
  • Products
  • Buy offers
  • Encyclopedia
  • Msds lib
  • Synthesis
  • Reach Info
  • Suppliers
Home> Encyclopedia > Hot Product Listed 2   > 2,4(1H,3H)-Pyrimidinedione,1-b-D-arabinofuranosyl-5-methyl-
3430-13-5 structure

2,4(1H,3H)-Pyrimidinedione,1-b-D-arabinofuranosyl-5-methyl-

Iupac Name:5-bromo-2-methylpyridine
CAS No.:3430-13-5
Molecular Weight:172.025
Molecular Formula:C7H11KO5S (isomer)
Names and Identifiers
Synonyms

1 beta-d-arabinofuranosylthymine 1-((2r,3s,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)-tetrahydrofuran-2-yl)-5-methylpyrimidine-2,4(1h,3h)-dione 1-((2r,3s,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-5-methylpyrimidine-2,4(1h,3h)-dione 1-((2r,3s,5r)-3,4-dihydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-5-methyl-1h-pyrimidine-2,4-dione 1-(b-d-arabinofuranosyl)thymine 1-(beta-d-arabinofuranosyl)thymine 1-[(2r,3s,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-5-methylpyrimidin-2-one 1-[(2r,3s,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-3h-pyrimidine-2,4-dione 1-[(2r,3s,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione 1-[(2r,3s,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-methyl-pyrimidine-2,4-dione 1-b-DArabinofuranosylthymine 1-b-D-Arabinofuranosylthymine 1-beta-d-arabinofuranosyl-5-methyl-(1h,3h)-pyrimidine-2,4-dione 1-beta-d-arabinofuranosylthymine 1-β-D-Arabinofuranosylthymine 2,4(1h,3h)-pyrimidinedione, 1-.beta.-d-arabinofuranosyl-5-methyl- 2,4(1h,3h)-pyrimidinedione, 1-beta-d-arabinofuranosyl-5-methyl- 2,4(1h,3h)-pyrimidinedione, 1-beta-d-arabinofuranosyl-5-methyl- (9ci) 4-24-00-01308 (beilstein handbook reference) 5-Methylarabinosyluracil 605t232 AC1L22H7 AN-21601 arabinofuranosylthymine arabinosylthymine Ara-T bdbm50132291 BG01237370 brn 0090166 c-16067 C16744 cc-35044 chebi:80699 chembl103283 CTK8G3460 einecs 210-083-7 FT-0602323 FT-0632512 KB-61724 LS-153798 mfcd00065474 NS9U4BEG7Y nsc 68929 SCHEMBL1619684 spongothymidin spongothymidine thymine arabinoside thymine, 1-.beta.-d-arabinofuranoside thymine, 1-beta-d-arabinofuranosyl- thymine, 1-beta-d-arabinofuranosyl- (van) thymine, 1-beta-d-arabinofuranosyl- (van) (8ci) Thymine,1-b-D-arabinofuranosyl-(6CI,7CI,8CI) Thyminearabinoside thymine-b-d-arabinofuranoside thymine-beta-d -arabinofuranoside unii-ns9u4beg7y ZINC5765081

Inchi
InChI=1S/C6H6BrN/c1-5-2-3-6(7)4-8-5/h2-4H,1H3
InChkey
OFKWIQJLYCKDNY-UHFFFAOYSA-N
Canonical Smiles
CC1=NC=C(C=C1)Br
Properties
Density
1.44
Melting Point
32-36℃
Refractive Index
1.553
Flash Point
263.3°C
HS Code
2933399090
Storage temp
2-8°C
Safety and Handling
Risk Statements
R20/21/22;R36/37/38
Safety Statements
S26;S36/37/39
Toxicity

CHEMICAL IDENTIFICATION

RTECS NUMBER :
XP2100200
CHEMICAL NAME :
Thymine, 1-beta-D-arabinofuranosyl-
CAS REGISTRY NUMBER :
605-23-2
BEILSTEIN REFERENCE NO. :
0090166
LAST UPDATED :
199612
DATA ITEMS CITED :
5
MOLECULAR FORMULA :
C10-H14-N2-O6
MOLECULAR WEIGHT :
258.26

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
>15 gm/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
>10 gm/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
7500 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
>200 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value

MUTATION DATA

TYPE OF TEST :
DNA inhibition
TEST SYSTEM :
Rodent - mouse Lymphocyte
DOSE/DURATION :
7100 ug/L
REFERENCE :
CBINA8 Chemico-Biological Interactions. (Elsevier Scientific Pub. Ireland Ltd., POB 85, Limerick, Ireland) V.1- 1969- Volume(issue)/page/year: 23,141,1978
Specification

The Thymine 1-beta-D-arabinofuranoside, with CAS registry number 605-23-2, has the systematic name of 1-(β-D-arabinofuranosyl)-5-methylpyrimidine-2,4(1H,3H)-dione. And the chemical formula of this chemical is C10H14N2O6. This chemical should be stored at the temperature of 2-8°C. What's more, its EINECS is 210-083-7.

Physical properties of Thymine 1-beta-D-arabinofuranoside: (1)ACD/LogP: -1.02; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.02; (4)ACD/LogD (pH 7.4): -1.03; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 6.63; (8)ACD/KOC (pH 7.4): 6.51; (9)#H bond acceptors: 8; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 77.54 Å2; (13)Index of Refraction: 1.618; (14)Molar Refractivity: 57.43 cm3; (15)Molar Volume: 163.7 cm3; (16)Polarizability: 22.76×10-24cm3; (17)Surface Tension: 75.9 dyne/cm.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C/1NC(=O)N(\C=C\1C)[C@@H]2O[C@@H]([C@@H](O)[C@@H]2O)CO
(2)InChI: InChI=1/C10H14N2O6/c1-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)18-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/t5-,6-,7+,9-/m1/s1
(3)InChIKey: DWRXFEITVBNRMK-JAGXHNFQBG
(4)Std. InChI: InChI=1S/C10H14N2O6/c1-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)18-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/t5-,6-,7+,9-/m1/s1
(5)Std. InChIKey: DWRXFEITVBNRMK-JAGXHNFQSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal > 10gm/kg (10000mg/kg)   Antimicrobial Agents and Chemotherapy. Vol. 17, Pg. 109, 1980.
mouse LD50 intravenous > 200mg/kg (200mg/kg)   Antimicrobial Agents and Chemotherapy. Vol. 17, Pg. 109, 1980.
mouse LD50 oral > 15gm/kg (15000mg/kg)   Antimicrobial Agents and Chemotherapy. Vol. 17, Pg. 109, 1980.
mouse LD50 subcutaneous 7500mg/kg (7500mg/kg)   Antimicrobial Agents and Chemotherapy. Vol. 17, Pg. 109, 1980.

MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Eye irritation, Category 2

Specific target organ toxicity \u2013 single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H315 Causes skin irritation

H319 Causes serious eye irritation

H335 May cause respiratory irritation

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P271 Use only outdoors or in a well-ventilated area.

Response

P302+P352 IF ON SKIN: Wash with plenty of water/...

P321 Specific treatment (see ... on this label).

P332+P313 If skin irritation occurs: Get medical advice/attention.

P362+P364 Take off contaminated clothing and wash it before reuse.

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P337+P313 If eye irritation persists: Get medical advice/attention.

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.

Storage

P403+P233 Store in a well-ventilated place. Keep container tightly closed.

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:172.025g/mol
  • Molecular Formula:C7H11KO5S
  • Compound Is Canonicalized:True
  • XLogP3-AA:1.9
  • Exact Mass:170.968
  • Monoisotopic Mass:170.968
  • Complexity:74.9
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:1
  • Topological Polar Surface Area:12.9A^2
  • Heavy Atom Count:8
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADcYBiAAAAEAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHABAAAABqAjBFgQ+gJIIEACg ATRnRACCgCAxAiQI2CA4ZLgIIOLAkZGEIAhggADIyhcQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
Recommended Suppliers
  • Tel:0086-27-59207850
  • Fax:0086-27-59524646
  • Tel:86-311-66561638
  • Fax:86-311-66561638
  • Tel:86-571-88938639
  • Fax:86-571-88938652
  • Tel:+86-311-85355123
  • Fax:+86-311-85355123
  • Tel:86-571-87758773
  • Fax:86-571-86821328
  • Tel:86-571-85829152
  • Fax:86-571-85829153
  • Tel:+86-0592-5567629
  • Fax:+86-0592-5567629
  • Tel:86-25-83697070
  • Fax:86-25-83453275
  • Tel:86-571-87396430
  • Fax:86-571-87396431
  • Tel:86-21-34226250
  • Fax:86-21-34226250
Recommended Suppliers
  • Tel:0086-27-59207850
  • Fax:0086-27-59524646
  • Tel:86-311-66561638
  • Fax:86-311-66561638
  • Tel:86-571-88938639
  • Fax:86-571-88938652
  • Tel:+86-311-85355123
  • Fax:+86-311-85355123
  • Tel:86-571-87758773
  • Fax:86-571-86821328
  • Tel:86-571-85829152
  • Fax:86-571-85829153
  • Tel:+86-0592-5567629
  • Fax:+86-0592-5567629
  • Tel:86-25-83697070
  • Fax:86-25-83453275
  • Tel:86-571-87396430
  • Fax:86-571-87396431
  • Tel:86-21-34226250
  • Fax:86-21-34226250
 
<