[(2S,3R,4R,5R)-5-(2-aminoacetamido)-3,4-dihydroxyoxolan-2-yl]methyl phosphate

• ChemBase ID: 1987
• Molecular Formular: C7H13N2O8P--
• Molecular Mass: 284.160481
• Monoisotopic Mass: 284.04095202
• SMILES: NCC(=O)N[C@@H]1O[C@@H](COP(=O)([O-])[O-])[C@H](O)[C@H]1O
• Canonical SMILES: NCC(=O)N[C@@H]1O[C@H]([C@@H]([C@H]1O)O)COP(=O)([O-])[O-]
• InChI: InChI=1S/C7H15N2O8P/c8-1-4(10)9-7-6(12)5(11)3(17-7)2-16-18(13,14)15/h3,5-7,11-12H,1-2,8H2,(H,9,10)(H2,13,14,15)/p-2/t3-,5-,6+,7+/m0/s1
• InChIKey: OBQMLSFOUZUIOB-DOAVWBMOSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S,3R,4R,5R)-5-(2-aminoacetamido)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
• IUPAC Traditional name: @glycinamide ribonucleotide
• Synonyms: Glycinamide Ribonucleotide

Database IDs

• PubChem SID: 46504693; 160965442
• PubChem CID: 46936328

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.2255745
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -4.7189775
• LogD (pH = 7.4): -5.870644
• Log P: -4.650617
• Molar Refractivity: 53.0514 cm^3
• Polarizability: 22.762661 Å^3
• Polar Surface Area: 177.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -2.48
• LOG S: -0.78
• Solubility (Water): 5.33e+01 g/l

DETAILS

DrugBank - DB02236

Drug information: experimental