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

C19H22N6O8S — CID 154948122

IUPACN-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl-methylsulfamoyl]-2-hydroxybenzamide
SMILESCOc1ncnc2c1ncn2[C@@H]1O[C@H](CN(C)S(=O)(=O)NC(=O)c2ccccc2O)[C@@H](O)[C@H]1O
InChIInChI=1S/C19H22N6O8S/c1-24(34(30,31)23-17(29)10-5-3-4-6-11(10)26)7-12-14(27)15(28)19(33-12)25-9-22-13-16(25)20-8-21-18(13)32-2/h3-6,8-9,12,14-15,19,26-28H,7H2,1-2H3,(H,23,29)/t12-,14-,15-,19-/m1/s1
InChIKeyLWKZSCSGTLGHBU-QEPJRFBGSA-N
MW494.49 g/mol
LogP-1.23
Rot. Bonds7

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

N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl-methylsulfamoyl]-2-hydroxybenzamide (PubChem CID 154948122) has the molecular formula C19H22N6O8S and a molecular weight of 494.49 g/mol. Its IUPAC name is N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl-methylsulfamoyl]-2-hydroxybenzamide.

Molecular Properties

Compound NameN-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl-methylsulfamoyl]-2-hydroxybenzamide
PubChem CID154948122
Molecular FormulaC19H22N6O8S
Molecular Weight494.49 g/mol
Exact Mass494.12
IUPAC NameN-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl-methylsulfamoyl]-2-hydroxybenzamide
SMILESCOc1ncnc2c1ncn2[C@@H]1O[C@H](CN(C)S(=O)(=O)NC(=O)c2ccccc2O)[C@@H](O)[C@H]1O
InChIInChI=1S/C19H22N6O8S/c1-24(34(30,31)23-17(29)10-5-3-4-6-11(10)26)7-12-14(27)15(28)19(33-12)25-9-22-13-16(25)20-8-21-18(13)32-2/h3-6,8-9,12,14-15,19,26-28H,7H2,1-2H3,(H,23,29)/t12-,14-,15-,19-/m1/s1
InChIKeyLWKZSCSGTLGHBU-QEPJRFBGSA-N
XLogP-1.23
TPSA189.23 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.49
LogP ≤ 5-1.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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Related Compounds

N-[[(3S,4R,5R)-3,4-dihydroxy-5-(6-methoxypurin-9-yl)oxolan-2-yl]methylsulfamoyl]-2-hydroxybenzamide
CID 167077231
[(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
[(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-(dimethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate
CID 137470714
N-[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]sulfonyl-2-hydroxybenzamide
CID 91096157
[(2R,3S,4S,5R)-3,4-dihydroxy-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl butanoate
CID 54316843
[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(2-chlorobenzoyl)sulfamate
CID 87367039
[(2S,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate
CID 88912565
[(2R,3R,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-[(2-hydroxybenzoyl)sulfamoyloxymethyl]oxolan-3-yl] acetate
CID 11959972
[4-benzoyloxy-3-hydroxy-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl benzoate
CID 23277457
[(2R,3S,4R,5R)-5-(6-amino-2-phenylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate
CID 25053418

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl-methylsulfamoyl]-2-hydroxybenzamide?
The IUPAC name of N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl-methylsulfamoyl]-2-hydroxybenzamide (CID 154948122) is N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl-methylsulfamoyl]-2-hydroxybenzamide.
What is the SMILES notation for N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl-methylsulfamoyl]-2-hydroxybenzamide?
The canonical SMILES for N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl-methylsulfamoyl]-2-hydroxybenzamide is COc1ncnc2c1ncn2[C@@H]1O[C@H](CN(C)S(=O)(=O)NC(=O)c2ccccc2O)[C@@H](O)[C@H]1O.
What is the InChIKey of N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl-methylsulfamoyl]-2-hydroxybenzamide?
The InChIKey is LWKZSCSGTLGHBU-QEPJRFBGSA-N. The full InChI is InChI=1S/C19H22N6O8S/c1-24(34(30,31)23-17(29)10-5-3-4-6-11(10)26)7-12-14(27)15(28)19(33-12)25-9-22-13-16(25)20-8-21-18(13)32-2/h3-6,8-9,12,14-15,19,26-28H,7H2,1-2H3,(H,23,29)/t12-,14-,15-,19-/m1/s1.
What are the key properties of N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl-methylsulfamoyl]-2-hydroxybenzamide?
N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl-methylsulfamoyl]-2-hydroxybenzamide has a molecular weight of 494.49 g/mol, XLogP of -1.23, 7 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl-methylsulfamoyl]-2-hydroxybenzamide is sourced from PubChem (CID 154948122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).