Adamantoylcytarabine
Basic information
- CAS
23113-01-1- Standard SMILES
Nc1ccn([C@@H]2O[C@H](COC(=O)C34CC5CC(CC(C5)C3)C4)[C@@H](O)[C@@H]2O)c(=O)n1- InChIKey
NMANUXYHRYVLDW-UITAOGKOSA-N- Molecular formula
- C20H27N3O6
- Average molar mass
- 405.4 g/mol
- Monoisotopic mass
- 405.18998559
Overview
RN given refers to parent cpd; structure in Negwer, 5th ed, #4393
Names & identifiers
- Preferred name
- Adamantoylcytarabine
- IUPAC
- [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl adamantane-1-carboxylate
- English name
- Nsc117614
- Molecular formula
- C20H27N3O6
- Molecular weight
- 405.45
Names & synonyms
Adamantoyl cytarabineAdamantoylcytarabineK93BUM9ATZ23113-01-1NSC-117614RefChem:109636Adamotyl ara-CADOCA5'-Adamantoyl cytarabineAracytidine 5'-adamantoateNSC 1176141-beta-D-Arabinoofuranosylcytosine 5'-adamantoate
Show more names
Adam caNsc1176141-.beta.-D-Arabinoofuranosylcytosine 5'-adamantoateCytosine, 1-.beta.-D-arabinofuranosyl-, 5'-(1-adamantanecarboxylate)2(1H)-Pyrimidinone, 4-amino-1-[5-O-(tricyclo[3.3.1.13,7]dec-1-ylcarbonyl)-β-D-arabinofuranosyl]-2(1H)-Pyrimidinone, 4-amino-1-[5-o-(tricyclo[3.3.1.1.(3,7)]dec-1-ylcarbonyl)-.beta.-D-arabinofuranosyl]-
U 26516orb1986606CHEMBL1336290CHEMBL3305670SCHEMBL107132381-beta-D-Arabinoofuranosylcytosine 5'-adamantanecarboxylateNCGC00014192AKOS040750131
Database identifiers
- CAS
23113-01-1
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 135 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 739
Physicochemical properties
- Boiling point
- 621.1 · 621.1±65.0 °C(Predicted)
- Density
- 1.75 · 1.75±0.1 g/cm3(Predicted)
- pka
- 13.33 · 13.33±0.70(Predicted)
Chemistry & industry
Applications
DescriptionAdamantoylcytarabine is abioactive chemical.
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Compound notes
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