[(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

C31H38N10O9S — CID 25157834

IUPAC[(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
SMILESCCN(CC)CC.Nc1nc(-n2cc(-c3ccccc3O)nn2)nc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2ccccc2O)[C@@H](O)[C@H]1O
InChIInChI=1S/C25H23N9O9S.C6H15N/c26-21-18-22(29-25(28-21)34-9-14(30-32-34)12-5-1-3-7-15(12)35)33(11-27-18)24-20(38)19(37)17(43-24)10-42-44(40,41)31-23(39)13-6-2-4-8-16(13)36;1-4-7(5-2)6-3/h1-9,11,17,19-20,24,35-38H,10H2,(H,31,39)(H2,26,28,29);4-6H2,1-3H3/t17-,19-,20-,24-;/m1./s1
InChIKeyUPISHSUNIPAFCQ-HPLROQDGSA-N
MW726.77 g/mol
LogP0.73
Rot. Bonds11

About [(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

[(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 (PubChem CID 25157834) has the molecular formula C31H38N10O9S and a molecular weight of 726.77 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID25157834
Molecular FormulaC31H38N10O9S
Molecular Weight726.77 g/mol
Exact Mass726.25
IUPAC Name[(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
SMILESCCN(CC)CC.Nc1nc(-n2cc(-c3ccccc3O)nn2)nc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2ccccc2O)[C@@H](O)[C@H]1O
InChIInChI=1S/C25H23N9O9S.C6H15N/c26-21-18-22(29-25(28-21)34-9-14(30-32-34)12-5-1-3-7-15(12)35)33(11-27-18)24-20(38)19(37)17(43-24)10-42-44(40,41)31-23(39)13-6-2-4-8-16(13)36;1-4-7(5-2)6-3/h1-9,11,17,19-20,24,35-38H,10H2,(H,31,39)(H2,26,28,29);4-6H2,1-3H3/t17-,19-,20-,24-;/m1./s1
InChIKeyUPISHSUNIPAFCQ-HPLROQDGSA-N
XLogP0.73
TPSA266.19 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500726.77
LogP ≤ 50.73
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Analyze [(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 with MolForge

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Related Compounds

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-(4-butyltriazol-1-yl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate
CID 25156677
[(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-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate;N,N-diethylethanamine
CID 25053279
[(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)-5-[4-amino-6-[4-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate;N,N-diethylethanamine
CID 127050595
[(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-(dimethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate
CID 137470714

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCN(CC)CC.Nc1nc(-n2cc(-c3ccccc3O)nn2)nc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2ccccc2O)[C@@H](O)[C@H]1O.
What is the InChIKey of [(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?
The InChIKey is UPISHSUNIPAFCQ-HPLROQDGSA-N. The full InChI is InChI=1S/C25H23N9O9S.C6H15N/c26-21-18-22(29-25(28-21)34-9-14(30-32-34)12-5-1-3-7-15(12)35)33(11-27-18)24-20(38)19(37)17(43-24)10-42-44(40,41)31-23(39)13-6-2-4-8-16(13)36;1-4-7(5-2)6-3/h1-9,11,17,19-20,24,35-38H,10H2,(H,31,39)(H2,26,28,29);4-6H2,1-3H3/t17-,19-,20-,24-;/m1./s1.
What are the key properties of [(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?
[(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 has a molecular weight of 726.77 g/mol, XLogP of 0.73, 11 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 25157834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).