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

3D Mol Similar

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

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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

View all

5. Computational chemical data

Molecular Weight: 263.198146g/mol
Molecular Formula: C_₁₀H_₁₅N
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

4731-15-1 11,17-dioxoandrostan-3-yl acetate

952747-45-4 3,17-dioxoandrostane-6α-yl nitrate

600178-13-0 3,6-dioxoandrostan-17α-yl benzoate

953772-18-4 3,17-dioxoandrostane-6β-yl nitrate

953772-46-8 3,17-dioxoandrostane-6-[(E)-ylidene]acetonitrile

953772-51-5 methyl {3,17-dioxoandrostane-6-[(E)-ylidene]}acetate

115040-43-2 6beta-methoxy-A-nor-3,5-seco-5,17-dioxoandrostan-3-oic acid

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