[(2R,3S,4R,5R)-5-[6-amino-2-(4-butyltriazol-1-yl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate

C23H27N9O8S — CID 25156677

IUPAC[(2R,3S,4R,5R)-5-[6-amino-2-(4-butyltriazol-1-yl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate
SMILESCCCCc1cn(-c2nc(N)c3ncn([C@@H]4O[C@H](COS(=O)(=O)NC(=O)c5ccccc5O)[C@@H](O)[C@H]4O)c3n2)nn1
InChIInChI=1S/C23H27N9O8S/c1-2-3-6-12-9-32(30-28-12)23-26-19(24)16-20(27-23)31(11-25-16)22-18(35)17(34)15(40-22)10-39-41(37,38)29-21(36)13-7-4-5-8-14(13)33/h4-5,7-9,11,15,17-18,22,33-35H,2-3,6,10H2,1H3,(H,29,36)(H2,24,26,27)/t15-,17-,18-,22-/m1/s1
InChIKeyKFZKSTNHOKKOFU-UVLLPENVSA-N
MW589.59 g/mol
LogP-0.65
Rot. Bonds10

About [(2R,3S,4R,5R)-5-[6-amino-2-(4-butyltriazol-1-yl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate

[(2R,3S,4R,5R)-5-[6-amino-2-(4-butyltriazol-1-yl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate (PubChem CID 25156677) has the molecular formula C23H27N9O8S and a molecular weight of 589.59 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-[6-amino-2-(4-butyltriazol-1-yl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-[6-amino-2-(4-butyltriazol-1-yl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate
PubChem CID25156677
Molecular FormulaC23H27N9O8S
Molecular Weight589.59 g/mol
Exact Mass589.17
IUPAC Name[(2R,3S,4R,5R)-5-[6-amino-2-(4-butyltriazol-1-yl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate
SMILESCCCCc1cn(-c2nc(N)c3ncn([C@@H]4O[C@H](COS(=O)(=O)NC(=O)c5ccccc5O)[C@@H](O)[C@H]4O)c3n2)nn1
InChIInChI=1S/C23H27N9O8S/c1-2-3-6-12-9-32(30-28-12)23-26-19(24)16-20(27-23)31(11-25-16)22-18(35)17(34)15(40-22)10-39-41(37,38)29-21(36)13-7-4-5-8-14(13)33/h4-5,7-9,11,15,17-18,22,33-35H,2-3,6,10H2,1H3,(H,29,36)(H2,24,26,27)/t15-,17-,18-,22-/m1/s1
InChIKeyKFZKSTNHOKKOFU-UVLLPENVSA-N
XLogP-0.65
TPSA242.72 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.59
LogP ≤ 5-0.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Analyze [(2R,3S,4R,5R)-5-[6-amino-2-(4-butyltriazol-1-yl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate with MolForge

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Related Compounds

[(2R,3S,4R,5R)-5-[6-amino-2-[4-(2-hydroxyphenyl)triazol-1-yl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate;N,N-diethylethanamine
CID 25157834
N,N-diethylethanamine;ethyl 1-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(2-hydroxybenzoyl)sulfamoyloxymethyl]oxolan-2-yl]purin-2-yl]triazole-4-carboxylate
CID 25156674
[(2R,3S,4R,5R)-5-[6-amino-2-[4-(3-hydroxyphenyl)triazol-1-yl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate
CID 25158937
[(2R,3S,4R,5R)-5-(6-amino-2-phenylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate
CID 25053418
[(2R,3S,4R,5R)-5-(6-amino-2-azidopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate
CID 25156671
[(2R,3S,4R,5R)-5-[6-(ethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate
CID 25053208
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate
CID 25053141
[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(2-chlorobenzoyl)sulfamate
CID 87367039
N-[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]sulfonyl-2-hydroxybenzamide
CID 91096157
[(2R,3S,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate;N,N-diethylethanamine
CID 25053279
[(2R,3R,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-[(2-hydroxybenzoyl)sulfamoyloxymethyl]oxolan-3-yl] acetate
CID 11959972
[(2S,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate
CID 88912565

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-[6-amino-2-(4-butyltriazol-1-yl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate?
The IUPAC name of [(2R,3S,4R,5R)-5-[6-amino-2-(4-butyltriazol-1-yl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate (CID 25156677) is [(2R,3S,4R,5R)-5-[6-amino-2-(4-butyltriazol-1-yl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-[6-amino-2-(4-butyltriazol-1-yl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate?
The canonical SMILES for [(2R,3S,4R,5R)-5-[6-amino-2-(4-butyltriazol-1-yl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate is CCCCc1cn(-c2nc(N)c3ncn([C@@H]4O[C@H](COS(=O)(=O)NC(=O)c5ccccc5O)[C@@H](O)[C@H]4O)c3n2)nn1.
What is the InChIKey of [(2R,3S,4R,5R)-5-[6-amino-2-(4-butyltriazol-1-yl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate?
The InChIKey is KFZKSTNHOKKOFU-UVLLPENVSA-N. The full InChI is InChI=1S/C23H27N9O8S/c1-2-3-6-12-9-32(30-28-12)23-26-19(24)16-20(27-23)31(11-25-16)22-18(35)17(34)15(40-22)10-39-41(37,38)29-21(36)13-7-4-5-8-14(13)33/h4-5,7-9,11,15,17-18,22,33-35H,2-3,6,10H2,1H3,(H,29,36)(H2,24,26,27)/t15-,17-,18-,22-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-[6-amino-2-(4-butyltriazol-1-yl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate?
[(2R,3S,4R,5R)-5-[6-amino-2-(4-butyltriazol-1-yl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate has a molecular weight of 589.59 g/mol, XLogP of -0.65, 10 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-[6-amino-2-(4-butyltriazol-1-yl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate is sourced from PubChem (CID 25156677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).