[({[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]({[(2S,3R,4R,5R)-5-(4-carbamoyl-1,3-selenazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy})phosphinic acid

• ChemBase ID: 2773
• Molecular Formular: C19H25N7O14P2Se
• Molecular Mass: 716.347822
• Monoisotopic Mass: 717.00999278
• SMILES: NC(=O)c1c[se]c(n1)[C@@H]1O[C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]2O[C@H]([C@H](O)[C@H]2O)n2cnc3c2ncnc3N)[C@H](O)[C@H]1O
• Canonical SMILES: O[C@@H]1[C@@H](O)[C@@H](O[C@H]1c1[se]cc(n1)C(=O)N)CO[P@](=O)(O[P@@](=O)(OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)n1cnc2c1ncnc2N)O)O
• InChI: InChI=1S/C19H25N7O14P2Se/c20-15-9-17(23-4-22-15)26(5-24-9)19-13(30)11(28)8(39-19)2-37-42(34,35)40-41(32,33)36-1-7-10(27)12(29)14(38-7)18-25-6(3-43-18)16(21)31/h3-5,7-8,10-14,19,27-30H,1-2H2,(H2,21,31)(H,32,33)(H,34,35)(H2,20,22,23)/t7-,8-,10-,11-,12+,13+,14+,19+/m0/s1
• InChIKey: SKNBJMQZTZPCPF-FXXOXGJPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [({[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]({[(2S,3R,4R,5R)-5-(4-carbamoyl-1,3-selenazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy})phosphinic acid
• IUPAC Traditional name: {[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy[(2S,3R,4R,5R)-5-(4-carbamoyl-1,3-selenazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxyphosphinic acid
• Synonyms: Selenazole-4-Carboxyamide-Adenine Dinucleotide

Database IDs

• PubChem SID: 46508188; 160966221
• PubChem CID: 46936569

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.7855468
• H Acceptors: 16
• H Donor: 8
• LogD (pH = 5.5): -8.736221
• LogD (pH = 7.4): -8.952807
• Log P: -7.2291894
• Molar Refractivity: 145.0522 cm^3
• Polarizability: 52.24948 Å^3
• Polar Surface Area: 327.27 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: -1.45
• LOG S: -2.01
• Solubility (Water): 7.05e+00 g/l

DETAILS

DrugBank - DB03070

Drug information: experimental