(2R,3R,4R,5S)-2-(6-amino-9H-purin-9-yl)-5-({[(S)-{[(S)-([(2S,3R,4R,5R)-5-[(4R)-4-{5-[(1R)-2-(azepan-1-yl)-2-oxo-1-phenylethyl]-4-sulfanylidene-2H,4H,5H-pyrazolo[3,4-d]pyrimidin-2-yl}-3-carbamoyl-1,4-dihydropyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphonato)]oxy}phosphinato]oxy}methyl)oxolane-3,4-bis(olate)

• ChemBase ID: 2533
• Molecular Formular: C40H44N12O15P2S----
• Molecular Mass: 1026.861282
• Monoisotopic Mass: 1026.22450303
• SMILES: NC(=O)C1=CN(C=C[C@H]1n1cc2c(=S)n(cnc2n1)[C@@H](C(=O)N1CCCCCC1)c1ccccc1)[C@@H]1O[C@@H](COP(=O)([O-])OP(=O)([O-])OC[C@@H]2O[C@H]([C@H]([O-])[C@H]2[O-])n2cnc3c2ncnc3N)[C@H](O)[C@H]1O
• Canonical SMILES: O[C@@H]1[C@@H](O)[C@@H](O[C@H]1N1C=C[C@H](C(=C1)C(=O)N)n1cc2c(n1)ncn(c2=S)[C@@H](C(=O)N1CCCCCC1)c1ccccc1)COP(=O)(OP(=O)(OC[C@@H]1O[C@H]([C@@H]([C@H]1[O-])[O-])n1cnc2c1ncnc2N)[O-])[O-]
• InChI: InChI=1S/C40H46N12O15P2S/c41-33-27-36(44-18-43-33)51(19-45-27)39-32(56)30(54)26(66-39)17-64-69(61,62)67-68(59,60)63-16-25-29(53)31(55)38(65-25)49-13-10-24(22(14-49)34(42)57)52-15-23-35(47-52)46-20-50(40(23)70)28(21-8-4-3-5-9-21)37(58)48-11-6-1-2-7-12-48/h3-5,8-10,13-15,18-20,24-26,28-32,38-39,53,55H,1-2,6-7,11-12,16-17H2,(H2,42,57)(H,59,60)(H,61,62)(H2,41,43,44)/q-2/p-2/t24-,25+,26+,28-,29+,30+,31-,32-,38-,39-/m1/s1
• InChIKey: XHBACRZQFHLVAV-LYPPOYJRSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,4R,5S)-2-(6-amino-9H-purin-9-yl)-5-({[(S)-{[(S)-([(2S,3R,4R,5R)-5-[(4R)-4-{5-[(1R)-2-(azepan-1-yl)-2-oxo-1-phenylethyl]-4-sulfanylidene-2H,4H,5H-pyrazolo[3,4-d]pyrimidin-2-yl}-3-carbamoyl-1,4-dihydropyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphonato)]oxy}phosphinato]oxy}methyl)oxolane-3,4-bis(olate)
• IUPAC Traditional name: (2R,3R,4R,5S)-2-(6-aminopurin-9-yl)-5-({[(S)-[(S)-([(2S,3R,4R,5R)-5-[(4R)-4-{5-[(1R)-2-(azepan-1-yl)-2-oxo-1-phenylethyl]-4-sulfanylidenepyrazolo[3,4-d]pyrimidin-2-yl}-3-carbamoyl-4H-pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphonato)]oxyphosphinato]oxy}methyl)oxolane-3,4-bis(olate)
• Synonyms: 1-Azepan-1-Yl-2-Phenyl-2-(4-Thioxo-1,4-Dihydro-Pyrazolo[3,4-D]Pyrimidin-5-Yl)Ethanone Adduct

Database IDs

• PubChem SID: 46505535; 160965983
• PubChem CID: 46936502

CALCULATED PROPERTIES

JChem

• Acid pKa: -7.028098
• H Acceptors: 19
• H Donor: 4
• LogD (pH = 5.5): -5.6069
• LogD (pH = 7.4): -5.9232445
• Log P: -3.8177204
• Molar Refractivity: 278.7621 cm^3
• Polarizability: 94.87789 Å^3
• Polar Surface Area: 382.67 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 1.24
• LOG S: -3.27
• Solubility (Water): 5.95e-01 g/l

DETAILS

DrugBank - DB02820

Drug information: experimental