1.0 2026-09-22 22:51:46 UTC 2026-09-22 22:51:46 UTC FDB119014 pentostatin (8R)-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol (8R)-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol C11H16N4O4 268.2691 268.11715502 (8R)-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H,6H,7H,8H-imidazo[4,5-d][1,3]diazepin-8-ol pentostatin OC[C@H]1O[C@H](C[C@@H]1O)N1C=NC2=C1N=CNC[C@H]2O InChI=1S/C11H16N4O4/c16-3-8-6(17)1-9(19-8)15-5-14-10-7(18)2-12-4-13-11(10)15/h4-9,16-18H,1-3H2,(H,12,13)/t6-,7+,8+,9+/m0/s1 FPVKHBSQESCIEP-JQCXWYLXSA-N belongs to the class of organic compounds known as imidazodiazepines. These are organic compounds containing an imidazole ring fused to a diazepine ring. Imidazole is 5-membered ring consisting of three carbon atoms, and two nitrogen centers at the 1- and 3-positions. Diazepine is a 7-membered ring consisting of five carbon and two nitrogen atoms. Imidazodiazepines Organic compounds Organoheterocyclic compounds Imidazodiazepines Aromatic heteropolycyclic compounds 1,3-diazepines Azacyclic compounds Carboxamidines Formamidines Heteroaromatic compounds Hydrocarbon derivatives N-substituted imidazoles Organopnictogen compounds Oxacyclic compounds Primary alcohols Propargyl-type 1,3-dipolar organic compounds Secondary alcohols Tetrahydrofurans Alcohol Amidine Aromatic heteropolycyclic compound Azacycle Azole Carboxylic acid amidine Formamidine Heteroaromatic compound Hydrocarbon derivative Imidazo-meta-diazepine Imidazodiazepine Imidazole Meta-diazepine N-substituted imidazole Organic 1,3-dipolar compound Organic nitrogen compound Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Oxacycle Primary alcohol Propargyl-type 1,3-dipolar organic compound Secondary alcohol Tetrahydrofuran logp -2.03 ALOGPS logs -1.40 ALOGPS solubility 1.07e+01 g/l ALOGPS logp -2 ChemAxon pka_strongest_acidic 13.06 ChemAxon pka_strongest_basic 8.33 ChemAxon iupac (8R)-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H,6H,7H,8H-imidazo[4,5-d][1,3]diazepin-8-ol ChemAxon average_mass 268.2691 ChemAxon mono_mass 268.11715502 ChemAxon smiles OC[C@H]1O[C@H](C[C@@H]1O)N1C=NC2=C1N=CNC[C@H]2O ChemAxon formula C11H16N4O4 ChemAxon inchi InChI=1S/C11H16N4O4/c16-3-8-6(17)1-9(19-8)15-5-14-10-7(18)2-12-4-13-11(10)15/h4-9,16-18H,1-3H2,(H,12,13)/t6-,7+,8+,9+/m0/s1 ChemAxon inchikey FPVKHBSQESCIEP-JQCXWYLXSA-N ChemAxon polar_surface_area 112.13 ChemAxon refractivity 64.98 ChemAxon polarizability 26.44 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 7 ChemAxon donor_count 4 ChemAxon physiological_charge 1 ChemAxon formal_charge 0 ChemAxon Specdb::NmrOneD 12462 Specdb::NmrOneD 12463 Specdb::NmrOneD 12464 Specdb::NmrOneD 12465 Specdb::NmrOneD 12466 Specdb::NmrOneD 12467 Specdb::NmrOneD 12468 Specdb::NmrOneD 12469 Specdb::NmrOneD 12470 Specdb::NmrOneD 12471 Specdb::NmrOneD 12472 Specdb::NmrOneD 12473 Specdb::NmrOneD 12474 Specdb::NmrOneD 12475 Specdb::NmrOneD 12476 Specdb::NmrOneD 12477 Specdb::NmrOneD 12478 Specdb::NmrOneD 12479 Specdb::NmrOneD 12480 Specdb::NmrOneD 12481 Specdb::CMs 24747 Specdb::CMs 40404 Specdb::CMs 133911 Specdb::CMs 141645 Specdb::MsMs 64722 Specdb::MsMs 64723 Specdb::MsMs 64724 Specdb::MsMs 121959 Specdb::MsMs 121960 Specdb::MsMs 121961 Specdb::MsMs 3060460 Specdb::MsMs 3060461 Specdb::MsMs 3060462 Specdb::MsMs 3110157 Specdb::MsMs 3110158 Specdb::MsMs 3110159