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b-D-Glucopyranosiduronic acid, (3a,5a)-11,17-dioxoandrostan-3-yl structure
b-D-Glucopyranosiduronic acid, (3a,5a)-11,17-dioxoandrostan-3-yl structure

b-D-Glucopyranosiduronic acid, (3a,5a)-11,17-dioxoandrostan-3-yl

Iupac Name:4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;hydrochloride
CAS No.: 122111-03-9
Molecular Weight:263.198146
Modify Date.: 2022-04-04 20:52
1. Names and Identifiers
1.1 Name
b-D-Glucopyranosiduronic acid, (3a,5a)-11,17-dioxoandrostan-3-yl
1.2 Synonyms

(3alpha,5alpha)-11,17-dioxoandrostan-3-yl beta-d-glucopyranosiduronic a 11-Ketoandrosterone glucuronide 11-Oxoandrosterone 3-monoglucuronide 5a-Androstan-3a-ol-11,17-dione glucuronide Androstane, b-D-glucopyranosiduronic acidderiv. Glucopyranosiduronicacid, 11,17-dioxo-5a-androstan-3a-yl,b-D- (8CI)

1.3 CAS No.
122111-03-9
1.4 CID
60749
1.5 Molecular Formula
C10H15N (isomer)
1.6 Inchi
InChI=1S/C9H11F2N3O4.ClH/c10-9(11)6(16)4(3-15)18-7(9)14-2-1-5(12)13-8(14)17;/h1-2,4,6-7,15-16H,3H2,(H2,12,13,17);1H/t4-,6-,7-;/m1./s1
1.7 InChkey
OKKDEIYWILRZIA-OSZBKLCCSA-N
1.8 Canonical Smiles
C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)O)(F)F.Cl
1.9 Isomers Smiles
C1=CN(C(=O)N=C1N)[C@H]2C([C@@H]([C@H](O2)CO)O)(F)F.Cl
2. Properties
3.1 Melting point
>250°C dec
3.1 Refractive index
268
3.1 Flash Point
315.2°C
3.1 Vapour pressure
2.41E-11mmHg at 25°C
3.1 Precise Quality
299.04800
3.1 PSA
110.60000
3.1 logP
0.09460
3. Safety and Handling
4.1 Symbol
GHS08
4.1 Signal Word
Danger
4.1 Risk Statements
R21
4.1 Safety Statements
25-26-36/37-53
4.1 Hazard Declaration
H360
4.1 RIDADR
NONH for all modes of transport
4.1 Caution Statement
P201-P280-P308 + P313
4.1 WGK Germany
3
4.1 RTECS
HA3840000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Reproductive toxicity, Category 1B

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H360 May damage fertility or the unborn child

Precautionary statement(s)
Prevention

P201 Obtain special instructions before use.

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

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

Response

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

5. Computational chemical data
  • Molecular Weight: 263.198146g/mol
  • Molecular Formula: C10H15N
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 299.0484399
  • Monoisotopic Mass: 299.0484399
  • Complexity: 426
  • Rotatable Bond Count: 2
  • Hydrogen Bond Donor Count: 4
  • Hydrogen Bond Acceptor Count: 6
  • Topological Polar Surface Area: 108
  • Heavy Atom Count: 19
  • Defined Atom Stereocenter Count: 3
  • Undefined Atom Stereocenter Count: 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 2
  • CACTVS Substructure Key Fingerprint: AAADccBzOYAEAAAAAAAAAAAAAAAAASAAAAAgAAAAAAAAAAAAAAAAHwAQCAAACBThgBYBAANABgCoACJmdACAAAEAAgAIAAAYABCBEAIAgAAOQAAHFgIDAACwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
7. Realated Product Infomation