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MOLPORT-010-804-617 structure
MOLPORT-010-804-617 structure

MOLPORT-010-804-617

Iupac Name:disodium;[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] phosphate
CAS No.:2392-39-4
Molecular Weight:516.404624
1. Names and Identifiers
1.1 Name
MOLPORT-010-804-617
1.2 Synonyms

2-((1-ethyl-3-methyl-7-oxo-6-phenethyl-6,7-dihydro-1h-pyrazolo[4,3-d]pyrimidin-5-yl)thio)-n-(3-ethylphenyl)acetamide 2-[(1-ethyl-3-methyl-7-oxo-6-phenethyl-6,7-dihydro-1h-pyrazolo[4,3-d]pyrimidin-5-yl)sulfanyl]-n~1~-(3-ethylphenyl)acetamide 2-{[1-ethyl-3-methyl-7-oxo-6-(2-phenylethyl)pyrazolo[4,3-d]pyrimidin-5-yl]sulfanyl}-n-(3-ethylphenyl)acetamide AKOS021671897 F3411-3997 MCULE-7455200974 ZINC64817082

1.3 CAS No.
2392-39-4
1.4 CID
16961
1.5 Molecular Formula
C19H24N4O2S (isomer)
1.6 Inchi
InChI=1S/C22H30FO8P.2Na/c1-12-8-16-15-5-4-13-9-14(24)6-7-19(13,2)21(15,23)17(25)10-20(16,3)22(12,27)18(26)11-31-32(28,29)30;;/h6-7,9,12,15-17,25,27H,4-5,8,10-11H2,1-3H3,(H2,28,29,30);;/q;2*+1/p-2/t12-,15+,16+,17+,19+,20+,21+,22+;;/m1../s1
1.7 InChkey
PLCQGRYPOISRTQ-FCJDYXGNSA-L
1.8 Canonical Smiles
CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)COP(=O)([O-])[O-])O)C)O)F)C.[Na+].[Na+]
1.9 Isomers Smiles
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)COP(=O)([O-])[O-])O)C)O)F)C.[Na+].[Na+]
2. Properties
3.1 Melting point
233-235℃
3.1 Refractive index
1.591
3.1 Vapour pressure
2.81E-15mmHg at 25°C
3.1 Precise Quality
516.130127
3.1 PSA
156.83000
3.1 logP
2.88910
3. Safety and Handling
4.1 Symbol
GHS07, GHS08
4.1 Signal Word
Warning
4.1 Risk Statements
R22;R40;R63
4.1 Safety Statements
S36/37/39
4.1 Hazard Declaration
H302-H351-H361
4.1 RIDADR
NONH for all modes of transport
4.1 Caution Statement
P280-P301 + P312 + P330
4.1 WGK Germany
3
4.1 RTECS
TU4056000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Carcinogenicity, Category 2

Reproductive toxicity, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

H351 Suspected of causing cancer

H361 Suspected of damaging fertility or the unborn child

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

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

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

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:516.404624g/mol
  • Molecular Formula:C19H24N4O2S
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:516.13012157
  • Monoisotopic Mass:516.13012157
  • Complexity:962
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:9
  • Topological Polar Surface Area:147
  • Heavy Atom Count:34
  • Defined Atom Stereocenter Count:8
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:3
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