1.0 2016-09-30 22:43:12 UTC 2020-04-22 15:07:20 UTC BMDB0001260 BMDB01260 ADP-Ribosyl-L-arginine N(Omega)-(ADP-D-ribosyl)-arginine N(Omega)-(ADP-D-ribosyl)-L-arginine N(Omega)-(ADP-delta-ribosyl)-arginine N(Omega)-(ADP-delta-ribosyl)-L-arginine N(W)-(ADP-D-Ribosyl)-arginine N(W)-(ADP-D-Ribosyl)-L-arginine N(W)-(ADP-delta-Ribosyl)-arginine N(W)-(ADP-delta-Ribosyl)-L-arginine N2-(ADP-D-Ribosyl)-L-arginine N2-(ADP-delta-Ribosyl)-L-arginine 2-Amino-5-(n'-{5-[({[({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-3,4-dihydroxyoxolan-2-yl}carbamimidamido)pentanoate C21H35N9O15P2 715.5014 715.172784519 2-amino-5-[(E)-[amino({5-[({[({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-3,4-dihydroxyoxolan-2-yl}amino)methylidene]amino]pentanoic acid 2-amino-5-[(E)-{amino[(5-{[({[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-3,4-dihydroxyoxolan-2-yl)amino]methylidene}amino]pentanoic acid 103960-56-1 NC(CCC\N=C(/N)NC1OC(COP(O)(=O)OP(O)(=O)OCC2OC(C(O)C2O)N2C=NC3=C(N)N=CN=C23)C(O)C1O)C(O)=O InChI=1S/C21H35N9O15P2/c22-8(20(35)36)2-1-3-25-21(24)29-18-14(33)12(31)9(43-18)4-41-46(37,38)45-47(39,40)42-5-10-13(32)15(34)19(44-10)30-7-28-11-16(23)26-6-27-17(11)30/h6-10,12-15,18-19,31-34H,1-5,22H2,(H,35,36)(H,37,38)(H,39,40)(H2,23,26,27)(H3,24,25,29) IWVSYNGKNZFSSA-UHFFFAOYSA-N belongs to the class of organic compounds known as purine nucleotide sugars. These are purine nucleotides bound to a saccharide derivative through the terminal phosphate group. Organic compounds Nucleosides, nucleotides, and analogues Purine nucleotides Purine nucleotide sugars Purine nucleotide sugars 6-aminopurines Alpha amino acids Amino acids Aminopyrimidines and derivatives Azacyclic compounds Carbonyl compounds Carboximidamides Carboxylic acids Glycosylamines Guanidines Heteroaromatic compounds Hydrocarbon derivatives Imidolactams Monoalkyl phosphates Monoalkylamines Monocarboxylic acids and derivatives Monosaccharide phosphates N-substituted imidazoles Organic oxides Organic pyrophosphates Organopnictogen compounds Oxacyclic compounds Pentose phosphates Propargyl-type 1,3-dipolar organic compounds Purine ribonucleoside diphosphates Purine ribonucleoside monophosphates Secondary alcohols Tetrahydrofurans 6-aminopurine Alcohol Alkyl phosphate Alpha-amino acid Alpha-amino acid or derivatives Amine Amino acid Amino acid or derivatives Aminopyrimidine Aromatic heteropolycyclic compound Azacycle Azole Carbonyl group Carboximidamide Carboxylic acid Carboxylic acid derivative Glycosyl compound Guanidine Heteroaromatic compound Hydrocarbon derivative Imidazole Imidazopyrimidine Imidolactam Monoalkyl phosphate Monocarboxylic acid or derivatives Monosaccharide Monosaccharide phosphate N-glycosyl compound N-substituted imidazole Organic 1,3-dipolar compound Organic nitrogen compound Organic oxide Organic oxygen compound Organic phosphoric acid derivative Organic pyrophosphate Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Oxacycle Pentose phosphate Pentose-5-phosphate Phosphoric acid ester Primary aliphatic amine Primary amine Propargyl-type 1,3-dipolar organic compound Purine Purine nucleotide sugar Purine ribonucleoside diphosphate Purine ribonucleoside monophosphate Pyrimidine Secondary alcohol Tetrahydrofuran Aromatic heteropolycyclic compounds Solid logp -1.88 ALOGPS logs -2.03 ALOGPS logp -9.4 ChemAxon pka_strongest_acidic 1.63 ChemAxon pka_strongest_basic 10.77 ChemAxon iupac 2-amino-5-[(E)-[amino({5-[({[({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-3,4-dihydroxyoxolan-2-yl}amino)methylidene]amino]pentanoic acid ChemAxon average_mass 715.5014 ChemAxon mono_mass 715.172784519 ChemAxon smiles NC(CCC\N=C(/N)NC1OC(COP(O)(=O)OP(O)(=O)OCC2OC(C(O)C2O)N2C=NC3=C(N)N=CN=C23)C(O)C1O)C(O)=O ChemAxon formula C21H35N9O15P2 ChemAxon inchi InChI=1S/C21H35N9O15P2/c22-8(20(35)36)2-1-3-25-21(24)29-18-14(33)12(31)9(43-18)4-41-46(37,38)45-47(39,40)42-5-10-13(32)15(34)19(44-10)30-7-28-11-16(23)26-6-27-17(11)30/h6-10,12-15,18-19,31-34H,1-5,22H2,(H,35,36)(H,37,38)(H,39,40)(H2,23,26,27)(H3,24,25,29) ChemAxon inchikey IWVSYNGKNZFSSA-UHFFFAOYSA-N ChemAxon polar_surface_area 385.02 ChemAxon refractivity 151.27 ChemAxon polarizability 65.02 ChemAxon rotatable_bond_count 15 ChemAxon acceptor_count 20 ChemAxon donor_count 11 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon number_of_rings 4 ChemAxon bioavailability 0 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsMs 321553 Specdb::MsMs 321554 Specdb::MsMs 321555 Specdb::MsMs 369208 Specdb::MsMs 369209 Specdb::MsMs 369210 Specdb::MsMs 3057994 Specdb::MsMs 3057995 Specdb::MsMs 3057996 Specdb::MsMs 3112769 Specdb::MsMs 3112770 Specdb::MsMs 3112771 Specdb::CMs 65891 Specdb::CMs 758220 Specdb::CMs 758221 Specdb::CMs 758222 Specdb::CMs 758223 Specdb::CMs 758224 Specdb::CMs 758225 Specdb::CMs 758226 Specdb::CMs 758227 Specdb::CMs 758228 Specdb::CMs 758229 Specdb::CMs 758230 Specdb::CMs 758231 Specdb::CMs 758232 Specdb::CMs 758233 Specdb::CMs 758234 Specdb::CMs 758235 Specdb::CMs 758236 Specdb::CMs 758237 Specdb::CMs 758238 Specdb::CMs 758239 Specdb::CMs 758240 Specdb::CMs 758241 Specdb::CMs 758242 Specdb::CMs 758243 Specdb::NmrOneD 9022 Specdb::NmrOneD 9023 Specdb::NmrOneD 9024 Specdb::NmrOneD 9025 Specdb::NmrOneD 9026 Specdb::NmrOneD 9027 Specdb::NmrOneD 9028 Specdb::NmrOneD 9029 Specdb::NmrOneD 9030 Specdb::NmrOneD 9031 Specdb::NmrOneD 9032 Specdb::NmrOneD 9033 Specdb::NmrOneD 9034 Specdb::NmrOneD 9035 Specdb::NmrOneD 9036 Specdb::NmrOneD 9037 Specdb::NmrOneD 9038 Specdb::NmrOneD 9039 Specdb::NmrOneD 9040 Specdb::NmrOneD 9041 479 493 FDB022517 6115