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