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Home> Encyclopedia > Hot Product Listed 2   > 2,4(1H,3H)-Pyrimidinedione,1-(2,3-anhydro-b-D-lyxofuranosyl)-5-methyl-
194-59-2 structure

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

CAS No.:194-59-2
Molecular Weight:267.331
Molecular Formula:C25H22O2 (isomer)
Names and Identifiers
Synonyms

1-(2,3-anhydro-.beta.-d-lyxofuranosyl)thymine 1-(2,3-Anhydro-beta-D-lyxofuranosyl)-5-methyl-2,4(1H,3H)-pyrimidinedione 1-[(1R,4R,5R)-4-(hydroxymethyl)-3,6-dioxabicyclo[3.1.0]hex-2-yl]-5-met hyl-pyrimidine-2,4-dione 1-[(2r,4r)-2-(hydroxymethyl)-3,6-dioxabicyclo[3.1.0]hexan-4-yl]-5-methyl-pyrimidine-2,4-dione 1-[(2r,4r)-2-(hydroxymethyl)-3,6-dioxabicyclo[3.1.0]hexan-4-yl]-5-methylpyrimidine-2,4-dione 1-[(2r,4r)-4-(hydroxymethyl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-5-methyl-3h-pyrimidine-2,4-dione 2'',3''-ANHYDROADENOSINE 2',3'-anhydrolyxo-t 2,3'-Anhydro-T 2,4(1h,3h)-pyrimidinedione, 1-(2,3-anhydro-.beta.-d-lyxofuranosyl)-5-methyl- AC1L9PX9 Anhydro-T HE051500 thymine, 1-(2,3-anhydro-b-d-lyxofuranosyl)- Thymine,1-(2,3-anhydro-b-D-lyxofuranosyl)-(7CI,8CI)

Inchi
InChI=1S/C20H13N/c1-3-7-15-13(5-1)9-11-17-19(15)20-16-8-4-2-6-14(16)10-12-18(20)21-17/h1-12,21H
InChkey
STJXCDGCXVZHDU-UHFFFAOYSA-N
Canonical Smiles
C1=CC=C2C(=C1)C=CC3=C2C4=C(N3)C=CC5=CC=CC=C54
Properties
Density
1.2
Melting Point
152-154ºC
Boiling Point
268.059°C at 760 mmHg
Vapour
2.39E-11mmHg at 25°C
Refractive Index
1.86
Flash Point
160.1°C
HS Code
2933990090
Safety and Handling
Safety Statements
Confirmed carcinogen with experimental carcinogenic, neoplastigenic, and tumorigenic data. Poison by intraperitoneal route. Mutation data reported. When heated to decomposition it emits toxic fumes of NOx.
HazardClass
6.1(b)
PackingGroup
III
Transport
2811
Specification

The 2',3'-Anhydroadenosine, with the CAS registry number 14486-22-7, is also known as 1-(2,3-Anhydro-beta-D-lyxofuranosyl)-5-methyl-2,4(1H,3H)-pyrimidinedione. This chemical's molecular formula is C10H11N5O3 and molecular weight is 249.229. Its IUPAC name is called 1-[(2R,4R)-2-(hydroxymethyl)-3,6-dioxabicyclo[3.1.0]hexan-4-yl]-5-methylpyrimidine-2,4-dione.

Physical properties of 2',3'-Anhydroadenosine: (1)ACD/LogP: -0.23; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.23; (4)ACD/LogD (pH 7.4): -0.24; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 17.82; (8)ACD/KOC (pH 7.4): 17.52; (9)#H bond acceptors: 7; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 71.61 Å2; (13)Index of Refraction: 1.59; (14)Molar Refractivity: 53.91 cm3; (15)Molar Volume: 159.6 cm3; (16)Surface Tension: 57.9 dyne/cm; (17)Density: 1.505 g/cm3.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC1=CN(C(=O)NC1=O)C2C3C(O3)C(O2)CO
(2)Isomeric SMILES: CC1=CN(C(=O)NC1=O)[C@H]2C3C(O3)[C@H](O2)CO
(3)InChI: InChI=1S/C10H12N2O5/c1-4-2-12(10(15)11-8(4)14)9-7-6(17-7)5(3-13)16-9/h2,5-7,9,13H,3H2,1H3,(H,11,14,15)/t5-,6?,7?,9-/m1/s1
(4)InChIKey: AXBTVCCVDAUCIY-SZDPNDIZSA-N

MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Eye irritation, Category 2

Carcinogenicity, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

H319 Causes serious eye irritation

H351 Suspected of causing cancer

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

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

P201 Obtain special instructions before use.

P202 Do not handle until all safety precautions have been read and understood.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/…if you feel unwell.

P330 Rinse mouth.

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.

P308+P313 IF exposed or concerned: Get medical advice/ attention.

Storage

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:267.331g/mol
  • Molecular Formula:C25H22O2
  • Compound Is Canonicalized:True
  • Exact Mass:267.105
  • Monoisotopic Mass:267.105
  • Complexity:355
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:0
  • Topological Polar Surface Area:15.8A^2
  • Heavy Atom Count:21
  • 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: AAADccB6AAAAAAAAAAAAAAAAAAAAAWAAAAAwYMGAAAAAAFjB/AAAHAAQAAAADAiBHgAwwPLJkACg AyRiRACCgCAhAiAImSAwZJgIIOLAkZGEIAhgkADIyAcQgMAOiAACQAASAAAQAASAACQAAAAAAAAA AA==
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