[(2R,3S,4R,5R)-5-[6-amino-2-(2-ethylanilino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate;[(2R,3S,4R,5R)-5-[6-amino-2-(3-ethylanilino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate;[(2R,3S,4R,5R)-5-[6-amino-2-(4-ethylanilino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate;[(2S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)oxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate;[(2S,3S,4R,5R)-3,4-diamino-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)oxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate;[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate

C129H147N45O38S6 — CID 158543441

IUPAC[(2R,3S,4R,5R)-5-[6-amino-2-(2-ethylanilino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate;[(2R,3S,4R,5R)-5-[6-amino-2-(3-ethylanilino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate;[(2R,3S,4R,5R)-5-[6-amino-2-(4-ethylanilino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate;[(2S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)oxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate;[(2S,3S,4R,5R)-3,4-diamino-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)oxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate;[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate
SMILESCCc1ccc(Nc2nc(N)c3ncn([C@@H]4O[C@H](COS(=O)(=O)NC(=O)c5ccccc5N)[C@@H](O)[C@H]4O)c3n2)cc1.CCc1cccc(Nc2nc(N)c3ncn([C@@H]4O[C@H](COS(=O)(=O)NC(=O)c5ccccc5N)[C@@H](O)[C@H]4O)c3n2)c1.CCc1ccccc1Nc1nc(N)c2ncn([C@@H]3O[C@H](COS(=O)(=O)NC(=O)c4ccccc4N)[C@@H](O)[C@H]3O)c2n1.CNc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2ccccc2N)[C@@H](O)[C@H]1O.Nc1ccccc1C(=O)NS(=O)(=O)OC[C@@H]1CC[C@H](n2cnc3c(N)ccnc32)O1.Nc1ccccc1C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ccnc32)[C@H](N)[C@@H]1N
InChIInChI=1S/3C25H28N8O7S.C18H22N8O5S.C18H21N7O7S.C18H20N6O5S/c1-2-13-7-3-6-10-16(13)29-25-30-21(27)18-22(31-25)33(12-28-18)24-20(35)19(34)17(40-24)11-39-41(37,38)32-23(36)14-8-4-5-9-15(14)26;1-2-13-6-5-7-14(10-13)29-25-30-21(27)18-22(31-25)33(12-28-18)24-20(35)19(34)17(40-24)11-39-41(37,38)32-23(36)15-8-3-4-9-16(15)26;1-2-13-7-9-14(10-8-13)29-25-30-21(27)18-22(31-25)33(12-28-18)24-20(35)19(34)17(40-24)11-39-41(37,38)32-23(36)15-5-3-4-6-16(15)26;19-10-4-2-1-3-9(10)17(27)25-32(28,29)30-7-12-13(21)14(22)18(31-12)26-8-24-15-11(20)5-6-23-16(15)26;1-20-15-12-16(22-7-21-15)25(8-23-12)18-14(27)13(26)11(32-18)6-31-33(29,30)24-17(28)9-4-2-3-5-10(9)19;19-13-4-2-1-3-12(13)18(25)23-30(26,27)28-9-11-5-6-15(29-11)24-10-22-16-14(20)7-8-21-17(16)24/h3*3-10,12,17,19-20,24,34-35H,2,11,26H2,1H3,(H,32,36)(H3,27,29,30,31);1-6,8,12-14,18H,7,19,21-22H2,(H2,20,23)(H,25,27);2-5,7-8,11,13-14,18,26-27H,6,19H2,1H3,(H,24,28)(H,20,21,22);1-4,7-8,10-11,15H,5-6,9,19H2,(H2,20,21)(H,23,25)/t3*17-,19-,20-,24-;12-,13-,14-,18-;11-,13-,14-,18-;11-,15+/m111110/s1
InChIKeyHOUUJOYPFRQVHT-NMQRKBBZSA-N
MW3128.27 g/mol
LogP0.39
Rot. Bonds46

About [(2R,3S,4R,5R)-5-[6-amino-2-(2-ethylanilino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate;[(2R,3S,4R,5R)-5-[6-amino-2-(3-ethylanilino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate;[(2R,3S,4R,5R)-5-[6-amino-2-(4-ethylanilino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate;[(2S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)oxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate;[(2S,3S,4R,5R)-3,4-diamino-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)oxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate;[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate

[(2R,3S,4R,5R)-5-[6-amino-2-(2-ethylanilino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate;[(2R,3S,4R,5R)-5-[6-amino-2-(3-ethylanilino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate;[(2R,3S,4R,5R)-5-[6-amino-2-(4-ethylanilino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate;[(2S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)oxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate;[(2S,3S,4R,5R)-3,4-diamino-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)oxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate;[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate (PubChem CID 158543441) has the molecular formula C129H147N45O38S6 and a molecular weight of 3128.27 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-[6-amino-2-(2-ethylanilino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate;[(2R,3S,4R,5R)-5-[6-amino-2-(3-ethylanilino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate;[(2R,3S,4R,5R)-5-[6-amino-2-(4-ethylanilino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate;[(2S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)oxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate;[(2S,3S,4R,5R)-3,4-diamino-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)oxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate;[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-[6-amino-2-(2-ethylanilino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate;[(2R,3S,4R,5R)-5-[6-amino-2-(3-ethylanilino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate;[(2R,3S,4R,5R)-5-[6-amino-2-(4-ethylanilino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate;[(2S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)oxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate;[(2S,3S,4R,5R)-3,4-diamino-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)oxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate;[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate
PubChem CID158543441
Molecular FormulaC129H147N45O38S6
Molecular Weight3128.27 g/mol
Exact Mass3125.93
IUPAC Name[(2R,3S,4R,5R)-5-[6-amino-2-(2-ethylanilino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate;[(2R,3S,4R,5R)-5-[6-amino-2-(3-ethylanilino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate;[(2R,3S,4R,5R)-5-[6-amino-2-(4-ethylanilino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate;[(2S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)oxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate;[(2S,3S,4R,5R)-3,4-diamino-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)oxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate;[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate
SMILESCCc1ccc(Nc2nc(N)c3ncn([C@@H]4O[C@H](COS(=O)(=O)NC(=O)c5ccccc5N)[C@@H](O)[C@H]4O)c3n2)cc1.CCc1cccc(Nc2nc(N)c3ncn([C@@H]4O[C@H](COS(=O)(=O)NC(=O)c5ccccc5N)[C@@H](O)[C@H]4O)c3n2)c1.CCc1ccccc1Nc1nc(N)c2ncn([C@@H]3O[C@H](COS(=O)(=O)NC(=O)c4ccccc4N)[C@@H](O)[C@H]3O)c2n1.CNc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2ccccc2N)[C@@H](O)[C@H]1O.Nc1ccccc1C(=O)NS(=O)(=O)OC[C@@H]1CC[C@H](n2cnc3c(N)ccnc32)O1.Nc1ccccc1C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ccnc32)[C@H](N)[C@@H]1N
InChIInChI=1S/3C25H28N8O7S.C18H22N8O5S.C18H21N7O7S.C18H20N6O5S/c1-2-13-7-3-6-10-16(13)29-25-30-21(27)18-22(31-25)33(12-28-18)24-20(35)19(34)17(40-24)11-39-41(37,38)32-23(36)14-8-4-5-9-15(14)26;1-2-13-6-5-7-14(10-13)29-25-30-21(27)18-22(31-25)33(12-28-18)24-20(35)19(34)17(40-24)11-39-41(37,38)32-23(36)15-8-3-4-9-16(15)26;1-2-13-7-9-14(10-8-13)29-25-30-21(27)18-22(31-25)33(12-28-18)24-20(35)19(34)17(40-24)11-39-41(37,38)32-23(36)15-5-3-4-6-16(15)26;19-10-4-2-1-3-9(10)17(27)25-32(28,29)30-7-12-13(21)14(22)18(31-12)26-8-24-15-11(20)5-6-23-16(15)26;1-20-15-12-16(22-7-21-15)25(8-23-12)18-14(27)13(26)11(32-18)6-31-33(29,30)24-17(28)9-4-2-3-5-10(9)19;19-13-4-2-1-3-12(13)18(25)23-30(26,27)28-9-11-5-6-15(29-11)24-10-22-16-14(20)7-8-21-17(16)24/h3*3-10,12,17,19-20,24,34-35H,2,11,26H2,1H3,(H,32,36)(H3,27,29,30,31);1-6,8,12-14,18H,7,19,21-22H2,(H2,20,23)(H,25,27);2-5,7-8,11,13-14,18,26-27H,6,19H2,1H3,(H,24,28)(H,20,21,22);1-4,7-8,10-11,15H,5-6,9,19H2,(H2,20,21)(H,23,25)/t3*17-,19-,20-,24-;12-,13-,14-,18-;11-,13-,14-,18-;11-,15+/m111110/s1
InChIKeyHOUUJOYPFRQVHT-NMQRKBBZSA-N
XLogP0.39
TPSA1274.24 Ų
H-Bond Donors31
H-Bond Acceptors77
Rotatable Bonds46
Heavy Atoms218
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003128.27
LogP ≤ 50.39
H-Bond Donors ≤ 531
H-Bond Acceptors ≤ 1077

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze [(2R,3S,4R,5R)-5-[6-amino-2-(2-ethylanilino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate;[(2R,3S,4R,5R)-5-[6-amino-2-(3-ethylanilino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate;[(2R,3S,4R,5R)-5-[6-amino-2-(4-ethylanilino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate;[(2S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)oxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate;[(2S,3S,4R,5R)-3,4-diamino-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)oxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate;[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-[6-amino-2-(2-ethylanilino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate;[(2R,3S,4R,5R)-5-[6-amino-2-(3-ethylanilino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate;[(2R,3S,4R,5R)-5-[6-amino-2-(4-ethylanilino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate;[(2S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)oxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate;[(2S,3S,4R,5R)-3,4-diamino-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)oxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate;[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate?
The IUPAC name of [(2R,3S,4R,5R)-5-[6-amino-2-(2-ethylanilino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate;[(2R,3S,4R,5R)-5-[6-amino-2-(3-ethylanilino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate;[(2R,3S,4R,5R)-5-[6-amino-2-(4-ethylanilino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate;[(2S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)oxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate;[(2S,3S,4R,5R)-3,4-diamino-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)oxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate;[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate (CID 158543441) is [(2R,3S,4R,5R)-5-[6-amino-2-(2-ethylanilino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate;[(2R,3S,4R,5R)-5-[6-amino-2-(3-ethylanilino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate;[(2R,3S,4R,5R)-5-[6-amino-2-(4-ethylanilino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate;[(2S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)oxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate;[(2S,3S,4R,5R)-3,4-diamino-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)oxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate;[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-[6-amino-2-(2-ethylanilino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate;[(2R,3S,4R,5R)-5-[6-amino-2-(3-ethylanilino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate;[(2R,3S,4R,5R)-5-[6-amino-2-(4-ethylanilino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate;[(2S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)oxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate;[(2S,3S,4R,5R)-3,4-diamino-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)oxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate;[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate?
The canonical SMILES for [(2R,3S,4R,5R)-5-[6-amino-2-(2-ethylanilino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate;[(2R,3S,4R,5R)-5-[6-amino-2-(3-ethylanilino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate;[(2R,3S,4R,5R)-5-[6-amino-2-(4-ethylanilino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate;[(2S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)oxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate;[(2S,3S,4R,5R)-3,4-diamino-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)oxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate;[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate is CCc1ccc(Nc2nc(N)c3ncn([C@@H]4O[C@H](COS(=O)(=O)NC(=O)c5ccccc5N)[C@@H](O)[C@H]4O)c3n2)cc1.CCc1cccc(Nc2nc(N)c3ncn([C@@H]4O[C@H](COS(=O)(=O)NC(=O)c5ccccc5N)[C@@H](O)[C@H]4O)c3n2)c1.CCc1ccccc1Nc1nc(N)c2ncn([C@@H]3O[C@H](COS(=O)(=O)NC(=O)c4ccccc4N)[C@@H](O)[C@H]3O)c2n1.CNc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2ccccc2N)[C@@H](O)[C@H]1O.Nc1ccccc1C(=O)NS(=O)(=O)OC[C@@H]1CC[C@H](n2cnc3c(N)ccnc32)O1.Nc1ccccc1C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ccnc32)[C@H](N)[C@@H]1N.
What is the InChIKey of [(2R,3S,4R,5R)-5-[6-amino-2-(2-ethylanilino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate;[(2R,3S,4R,5R)-5-[6-amino-2-(3-ethylanilino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate;[(2R,3S,4R,5R)-5-[6-amino-2-(4-ethylanilino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate;[(2S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)oxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate;[(2S,3S,4R,5R)-3,4-diamino-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)oxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate;[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate?
The InChIKey is HOUUJOYPFRQVHT-NMQRKBBZSA-N. The full InChI is InChI=1S/3C25H28N8O7S.C18H22N8O5S.C18H21N7O7S.C18H20N6O5S/c1-2-13-7-3-6-10-16(13)29-25-30-21(27)18-22(31-25)33(12-28-18)24-20(35)19(34)17(40-24)11-39-41(37,38)32-23(36)14-8-4-5-9-15(14)26;1-2-13-6-5-7-14(10-13)29-25-30-21(27)18-22(31-25)33(12-28-18)24-20(35)19(34)17(40-24)11-39-41(37,38)32-23(36)15-8-3-4-9-16(15)26;1-2-13-7-9-14(10-8-13)29-25-30-21(27)18-22(31-25)33(12-28-18)24-20(35)19(34)17(40-24)11-39-41(37,38)32-23(36)15-5-3-4-6-16(15)26;19-10-4-2-1-3-9(10)17(27)25-32(28,29)30-7-12-13(21)14(22)18(31-12)26-8-24-15-11(20)5-6-23-16(15)26;1-20-15-12-16(22-7-21-15)25(8-23-12)18-14(27)13(26)11(32-18)6-31-33(29,30)24-17(28)9-4-2-3-5-10(9)19;19-13-4-2-1-3-12(13)18(25)23-30(26,27)28-9-11-5-6-15(29-11)24-10-22-16-14(20)7-8-21-17(16)24/h3*3-10,12,17,19-20,24,34-35H,2,11,26H2,1H3,(H,32,36)(H3,27,29,30,31);1-6,8,12-14,18H,7,19,21-22H2,(H2,20,23)(H,25,27);2-5,7-8,11,13-14,18,26-27H,6,19H2,1H3,(H,24,28)(H,20,21,22);1-4,7-8,10-11,15H,5-6,9,19H2,(H2,20,21)(H,23,25)/t3*17-,19-,20-,24-;12-,13-,14-,18-;11-,13-,14-,18-;11-,15+/m111110/s1.
What are the key properties of [(2R,3S,4R,5R)-5-[6-amino-2-(2-ethylanilino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate;[(2R,3S,4R,5R)-5-[6-amino-2-(3-ethylanilino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate;[(2R,3S,4R,5R)-5-[6-amino-2-(4-ethylanilino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate;[(2S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)oxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate;[(2S,3S,4R,5R)-3,4-diamino-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)oxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate;[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate?
[(2R,3S,4R,5R)-5-[6-amino-2-(2-ethylanilino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate;[(2R,3S,4R,5R)-5-[6-amino-2-(3-ethylanilino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate;[(2R,3S,4R,5R)-5-[6-amino-2-(4-ethylanilino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate;[(2S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)oxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate;[(2S,3S,4R,5R)-3,4-diamino-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)oxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate;[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate has a molecular weight of 3128.27 g/mol, XLogP of 0.39, 46 rotatable bonds, 31 hydrogen bond donors, and 77 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-[6-amino-2-(2-ethylanilino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate;[(2R,3S,4R,5R)-5-[6-amino-2-(3-ethylanilino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate;[(2R,3S,4R,5R)-5-[6-amino-2-(4-ethylanilino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate;[(2S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)oxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate;[(2S,3S,4R,5R)-3,4-diamino-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)oxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate;[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate is sourced from PubChem (CID 158543441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).