N-[[(3S,4R,5R)-3,4-dihydroxy-5-(6-methoxypurin-9-yl)oxolan-2-yl]methylsulfamoyl]-2-hydroxybenzamide

C18H20N6O8S — CID 167077231

IUPACN-[[(3S,4R,5R)-3,4-dihydroxy-5-(6-methoxypurin-9-yl)oxolan-2-yl]methylsulfamoyl]-2-hydroxybenzamide
SMILESCOc1ncnc2c1ncn2[C@@H]1OC(CNS(=O)(=O)NC(=O)c2ccccc2O)[C@@H](O)[C@H]1O
InChIInChI=1S/C18H20N6O8S/c1-31-17-12-15(19-7-20-17)24(8-21-12)18-14(27)13(26)11(32-18)6-22-33(29,30)23-16(28)9-4-2-3-5-10(9)25/h2-5,7-8,11,13-14,18,22,25-27H,6H2,1H3,(H,23,28)/t11?,13-,14-,18-/m1/s1
InChIKeyOJFHSDODEVTVNV-ZLXNYPSMSA-N
MW480.46 g/mol
LogP-1.58
Rot. Bonds7

About N-[[(3S,4R,5R)-3,4-dihydroxy-5-(6-methoxypurin-9-yl)oxolan-2-yl]methylsulfamoyl]-2-hydroxybenzamide

N-[[(3S,4R,5R)-3,4-dihydroxy-5-(6-methoxypurin-9-yl)oxolan-2-yl]methylsulfamoyl]-2-hydroxybenzamide (PubChem CID 167077231) has the molecular formula C18H20N6O8S and a molecular weight of 480.46 g/mol. Its IUPAC name is N-[[(3S,4R,5R)-3,4-dihydroxy-5-(6-methoxypurin-9-yl)oxolan-2-yl]methylsulfamoyl]-2-hydroxybenzamide.

Molecular Properties

Compound NameN-[[(3S,4R,5R)-3,4-dihydroxy-5-(6-methoxypurin-9-yl)oxolan-2-yl]methylsulfamoyl]-2-hydroxybenzamide
PubChem CID167077231
Molecular FormulaC18H20N6O8S
Molecular Weight480.46 g/mol
Exact Mass480.11
IUPAC NameN-[[(3S,4R,5R)-3,4-dihydroxy-5-(6-methoxypurin-9-yl)oxolan-2-yl]methylsulfamoyl]-2-hydroxybenzamide
SMILESCOc1ncnc2c1ncn2[C@@H]1OC(CNS(=O)(=O)NC(=O)c2ccccc2O)[C@@H](O)[C@H]1O
InChIInChI=1S/C18H20N6O8S/c1-31-17-12-15(19-7-20-17)24(8-21-12)18-14(27)13(26)11(32-18)6-22-33(29,30)23-16(28)9-4-2-3-5-10(9)25/h2-5,7-8,11,13-14,18,22,25-27H,6H2,1H3,(H,23,28)/t11?,13-,14-,18-/m1/s1
InChIKeyOJFHSDODEVTVNV-ZLXNYPSMSA-N
XLogP-1.58
TPSA198.02 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.46
LogP ≤ 5-1.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

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Related Compounds

N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl-methylsulfamoyl]-2-hydroxybenzamide
CID 154948122
2-amino-N-[[(2R,3S,4R,5R)-5-[6-(cyclopropylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]benzamide
CID 137470708
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate
CID 25053141
[(2R,3S,4R,5R)-5-[6-(ethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate
CID 25053208
N-[[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methylsulfamoyl]-2-hydroxybenzamide
CID 122181504
[(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
N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]-4-(2-nitrophenyl)-4-oxobutanamide
CID 130383124
[(2R,3S,4S,5R)-3,4-dihydroxy-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl butanoate
CID 54316843
6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(sulfamoylamino)methyl]oxolan-2-yl]purine
CID 44620962
N-[[(2R,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]-4-[2-(1,3-oxazol-5-yl)phenyl]-4-oxobutanamide
CID 140915607
N-[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]sulfonyl-2-hydroxybenzamide
CID 91096157
N-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-(2-hydroxyphenyl)ethenesulfonamide
CID 90832988

Frequently Asked Questions

What is the IUPAC name of N-[[(3S,4R,5R)-3,4-dihydroxy-5-(6-methoxypurin-9-yl)oxolan-2-yl]methylsulfamoyl]-2-hydroxybenzamide?
The IUPAC name of N-[[(3S,4R,5R)-3,4-dihydroxy-5-(6-methoxypurin-9-yl)oxolan-2-yl]methylsulfamoyl]-2-hydroxybenzamide (CID 167077231) is N-[[(3S,4R,5R)-3,4-dihydroxy-5-(6-methoxypurin-9-yl)oxolan-2-yl]methylsulfamoyl]-2-hydroxybenzamide.
What is the SMILES notation for N-[[(3S,4R,5R)-3,4-dihydroxy-5-(6-methoxypurin-9-yl)oxolan-2-yl]methylsulfamoyl]-2-hydroxybenzamide?
The canonical SMILES for N-[[(3S,4R,5R)-3,4-dihydroxy-5-(6-methoxypurin-9-yl)oxolan-2-yl]methylsulfamoyl]-2-hydroxybenzamide is COc1ncnc2c1ncn2[C@@H]1OC(CNS(=O)(=O)NC(=O)c2ccccc2O)[C@@H](O)[C@H]1O.
What is the InChIKey of N-[[(3S,4R,5R)-3,4-dihydroxy-5-(6-methoxypurin-9-yl)oxolan-2-yl]methylsulfamoyl]-2-hydroxybenzamide?
The InChIKey is OJFHSDODEVTVNV-ZLXNYPSMSA-N. The full InChI is InChI=1S/C18H20N6O8S/c1-31-17-12-15(19-7-20-17)24(8-21-12)18-14(27)13(26)11(32-18)6-22-33(29,30)23-16(28)9-4-2-3-5-10(9)25/h2-5,7-8,11,13-14,18,22,25-27H,6H2,1H3,(H,23,28)/t11?,13-,14-,18-/m1/s1.
What are the key properties of N-[[(3S,4R,5R)-3,4-dihydroxy-5-(6-methoxypurin-9-yl)oxolan-2-yl]methylsulfamoyl]-2-hydroxybenzamide?
N-[[(3S,4R,5R)-3,4-dihydroxy-5-(6-methoxypurin-9-yl)oxolan-2-yl]methylsulfamoyl]-2-hydroxybenzamide has a molecular weight of 480.46 g/mol, XLogP of -1.58, 7 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,4R,5R)-3,4-dihydroxy-5-(6-methoxypurin-9-yl)oxolan-2-yl]methylsulfamoyl]-2-hydroxybenzamide is sourced from PubChem (CID 167077231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).