1-Azepan-1-Yl-2-Phenyl-2-(4-Thioxo-1,4-Dihydro-Pyrazolo[3,4-D]Pyrimidin-5-Yl)Ethanone Adduct

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as (5′->5′)-dinucleotides. These are dinucleotides where the two bases are connected via a (5′->5′)-phosphodiester linkage.

(5′->5′)-dinucleotides

Organic compounds

Nucleosides, nucleotides, and analogues

(5′->5′)-dinucleotides

Calculated Property

kind Value Source
logP 1.24 ALOGPS
logS -3.3 ALOGPS
Water Solubility 5.95e-01 g/l ALOGPS
logP -3.8 ChemAxon
IUPAC Name (2R,3R,4R,5S)-2-(6-amino-9H-purin-9-yl)-5-({[({[(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) ChemAxon
Traditional IUPAC Name (2R,3R,4R,5S)-2-(6-aminopurin-9-yl)-5-{[({[(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) ChemAxon
Molecular Weight 1026.861 ChemAxon
Monoisotopic Weight 1026.224502512 ChemAxon
SMILES NC(=O)C1=CN(C=C[C@H]1N1C=C2C(=N1)N=CN([C@@H](C(=O)N1CCCCCC1)C1=CC=CC=C1)C2=S)[C@@H]1O[C@@H](CO[P@]([O-])(=O)O[P@@]([O-])(=O)OC[C@@H]2O[C@H]([C@H]([O-])[C@H]2[O-])N2C=NC3=C2N=CN=C3N)[C@H](O)[C@H]1O ChemAxon
Molecular Formula C40H44N12O15P2S ChemAxon
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 ChemAxon
InChIKey InChIKey=XHBACRZQFHLVAV-LYPPOYJRSA-L ChemAxon
Polar Surface Area (PSA) 382.67 ChemAxon
Refractivity 278.76 ChemAxon
Polarizability 95.7 ChemAxon
Rotatable Bond Count 15 ChemAxon
H Bond Acceptor Count 19 ChemAxon
H Bond Donor Count 4 ChemAxon
pKa (strongest acidic) -7 ChemAxon
pKa (strongest basic) 5 ChemAxon
Physiological Charge -2 ChemAxon
Number of Rings 9 ChemAxon
Bioavailability 0 ChemAxon
Rule of Five 0 ChemAxon
Ghose Filter 0 ChemAxon
MDDR-Like Rule 1 ChemAxon

Target within organism

  • 3-hydroxyacyl-CoA dehydrogenase type-2 : in Human