cortisone-4-ara-C
Basic information
- CAS
74517-56-9- Standard SMILES
C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@@H](O)[C@@H]1O)C(=O)COP(=O)(O)O- InChIKey
DHSNAZUNWGTSHK-KCFRUSQFSA-N- Molecular formula
- C30H40N3O12P
- Average molar mass
- 665.6 g/mol
- Monoisotopic mass
- 665.23496072
Overview
structure
Names & identifiers
- Preferred name
- cortisone-4-ara-C
- IUPAC
- [2-[(8S,9S,10R,13S,14S,17R)-17-[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] dihydrogen phosphate
- English name
- cortisone-4-ara-C
- Molecular formula
- C30H40N3O12P
- Molecular weight
- 665.625261
Names & synonyms
Cortisone-p-ara-CCortisone-4-ara-C74517-56-9Pregn-4-ene-3,11,20-trione, 17-hydroxy-21-(phosphonooxy)-, 5'-ester with 4-amino-1-beta-D-arabinofuranosyl-2(1H)-pyrimidinoneRefChem:128099[2-[(8S,9S,10R,13S,14S,17R)-17-[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] dihydrogen phosphateDTXSID509960404-Imino-1-{5-O-[3,11,20-trioxo-21-(phosphonooxy)pregn-4-en-17-yl]-beta-D-arabinofuranosyl}-1,4-dihydropyrimidin-2-ol4-Imino-1-{5-O-[3,11,20-trioxo-21-(phosphonooxy)pregn-4-en-17-yl]pentofuranosyl}-1,4-dihydropyrimidin-2-ol
Database identifiers
- CAS
74517-56-9- PubChem CID
- 126641
- DTXSID
DTXSID50996040
Properties
Computed structural properties
- XLogP
- -2.5
- Topological polar surface area
- 236 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 8
- Heavy atoms
- 46
- Formal charge
- 0
- Complexity
- 1,490
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