1.0 2016-09-30 22:45:54 UTC 2020-04-22 15:08:11 UTC BMDB0001433 BMDB01433 Diadenosine heptaphosphate Diadenosine heptaphosphoric acid Adenosine 5'-(octahydrogen heptaphosphate) Ap7a Bis({[({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy})phosphinate C20H31N10O28P7 1076.3267 1075.947256042 {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({[({[({[({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy})phosphinic acid Ap7A 106597-55-1 NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=NC3=C2N=CN=C3N)[C@@H](O)[C@H]1O InChI=1S/C20H31N10O28P7/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(51-19)1-49-59(35,36)53-61(39,40)55-63(43,44)57-65(47,48)58-64(45,46)56-62(41,42)54-60(37,38)50-2-8-12(32)14(34)20(52-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H,47,48)(H2,21,23,25)(H2,22,24,26)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1 IBORMIZOWBHWTG-XPWFQUROSA-N belongs to the class of organic compounds known as carbonyl compounds. These are organic compounds containing a carbonyl group, with the general structure RC(=O)R', where R=organyl, R'=H, N, O, organyl group or halide group. Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Aliphatic acyclic compound Carbonyl group Hydrocarbon derivative Organic oxide Aliphatic acyclic compounds aldehyde an <i>n</i>-alkanal one-carbon compound Solid logp 0.71 ALOGPS logs -2.13 ALOGPS logp -8.2 ChemAxon pka_strongest_acidic 0.18 ChemAxon pka_strongest_basic 5 ChemAxon iupac {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({[({[({[({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy})phosphinic acid ChemAxon average_mass 1076.3267 ChemAxon mono_mass 1075.947256042 ChemAxon smiles NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=NC3=C2N=CN=C3N)[C@@H](O)[C@H]1O ChemAxon formula C20H31N10O28P7 ChemAxon inchi InChI=1S/C20H31N10O28P7/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(51-19)1-49-59(35,36)53-61(39,40)55-63(43,44)57-65(47,48)58-64(45,46)56-62(41,42)54-60(37,38)50-2-8-12(32)14(34)20(52-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H,47,48)(H2,21,23,25)(H2,22,24,26)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1 ChemAxon inchikey IBORMIZOWBHWTG-XPWFQUROSA-N ChemAxon polar_surface_area 573.56 ChemAxon refractivity 198.72 ChemAxon polarizability 80.03 ChemAxon rotatable_bond_count 20 ChemAxon acceptor_count 28 ChemAxon donor_count 13 ChemAxon physiological_charge -7 ChemAxon formal_charge 0 ChemAxon number_of_rings 6 ChemAxon bioavailability 0 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::NmrOneD 9342 Specdb::NmrOneD 9343 Specdb::NmrOneD 9344 Specdb::NmrOneD 9345 Specdb::NmrOneD 9346 Specdb::NmrOneD 9347 Specdb::NmrOneD 9348 Specdb::NmrOneD 9349 Specdb::NmrOneD 9350 Specdb::NmrOneD 9351 Specdb::NmrOneD 9352 Specdb::NmrOneD 9353 Specdb::NmrOneD 9354 Specdb::NmrOneD 9355 Specdb::NmrOneD 9356 Specdb::NmrOneD 9357 Specdb::NmrOneD 9358 Specdb::NmrOneD 9359 Specdb::NmrOneD 9360 Specdb::NmrOneD 9361 Specdb::MsMs 298831 Specdb::MsMs 298832 Specdb::MsMs 298833 Specdb::MsMs 340708 Specdb::MsMs 340709 Specdb::MsMs 340710 Specdb::MsMs 2300601 Specdb::MsMs 2300602 Specdb::MsMs 2300603 Specdb::MsMs 3064424 Specdb::MsMs 3064425 Specdb::MsMs 3064426 FDB022619 35013033 53477728