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

C23H24N8O8S — CID 140915607

IUPACN-[[(2R,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]-4-[2-(1,3-oxazol-5-yl)phenyl]-4-oxobutanamide
SMILESNc1ncnc2c1ncn2C1O[C@H](CNS(=O)(=O)NC(=O)CCC(=O)c2ccccc2-c2cnco2)[C@@H](O)[C@H]1O
InChIInChI=1S/C23H24N8O8S/c24-21-18-22(27-9-26-21)31(10-28-18)23-20(35)19(34)16(39-23)8-29-40(36,37)30-17(33)6-5-14(32)12-3-1-2-4-13(12)15-7-25-11-38-15/h1-4,7,9-11,16,19-20,23,29,34-35H,5-6,8H2,(H,30,33)(H2,24,26,27)/t16-,19-,20-,23?/m1/s1
InChIKeyRXDUTJGGUVTBSP-DXGBFIJRSA-N
MW572.56 g/mol
LogP-0.70
Rot. Bonds10

About 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

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 (PubChem CID 140915607) has the molecular formula C23H24N8O8S and a molecular weight of 572.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[(2R,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]-4-[2-(1,3-oxazol-5-yl)phenyl]-4-oxobutanamide
PubChem CID140915607
Molecular FormulaC23H24N8O8S
Molecular Weight572.56 g/mol
Exact Mass572.14
IUPAC NameN-[[(2R,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]-4-[2-(1,3-oxazol-5-yl)phenyl]-4-oxobutanamide
SMILESNc1ncnc2c1ncn2C1O[C@H](CNS(=O)(=O)NC(=O)CCC(=O)c2ccccc2-c2cnco2)[C@@H](O)[C@H]1O
InChIInChI=1S/C23H24N8O8S/c24-21-18-22(27-9-26-21)31(10-28-18)23-20(35)19(34)16(39-23)8-29-40(36,37)30-17(33)6-5-14(32)12-3-1-2-4-13(12)15-7-25-11-38-15/h1-4,7,9-11,16,19-20,23,29,34-35H,5-6,8H2,(H,30,33)(H2,24,26,27)/t16-,19-,20-,23?/m1/s1
InChIKeyRXDUTJGGUVTBSP-DXGBFIJRSA-N
XLogP-0.70
TPSA237.68 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.56
LogP ≤ 5-0.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Analyze 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 with MolForge

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Related Compounds

(E)-N-[[(2R,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-5-[2-(1,3-oxazol-5-yl)phenyl]-5-oxopent-1-ene-1-sulfonamide
CID 140915659
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[4-[2-(2-hydroxy-3,4-dioxocyclobuten-1-yl)phenyl]-4-oxobutanoyl]sulfamate
CID 130383145
6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(sulfamoylamino)methyl]oxolan-2-yl]purine
CID 44620962
2-amino-N-[[(2R,3S,4R,5R)-5-[6-(cyclopropylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]benzamide
CID 137470708
N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]-3-(2,2-difluoro-1-hydroxy-3-oxoinden-1-yl)prop-2-ynamide
CID 130382999
(2S)-N-[[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]pyrrolidine-2-carboxamide
CID 145208096
N-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-(2-hydroxyphenyl)ethenesulfonamide
CID 90832988
N-[[(3S,4R,5R)-3,4-dihydroxy-5-(6-methoxypurin-9-yl)oxolan-2-yl]methylsulfamoyl]-2-hydroxybenzamide
CID 167077231
N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-methylbenzenesulfonamide
CID 51360201
3-[4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxysulfonylamino]-4-oxobutanoyl]benzoic acid
CID 119081235
N-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-hydroxy-2-(2-hydroxyphenyl)ethanesulfonamide
CID 71191231
N-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1-[2-(2-hydroxyphenyl)oxiran-2-yl]methanesulfonamide
CID 59848425

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Nc1ncnc2c1ncn2C1O[C@H](CNS(=O)(=O)NC(=O)CCC(=O)c2ccccc2-c2cnco2)[C@@H](O)[C@H]1O.
What is the InChIKey of 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?
The InChIKey is RXDUTJGGUVTBSP-DXGBFIJRSA-N. The full InChI is InChI=1S/C23H24N8O8S/c24-21-18-22(27-9-26-21)31(10-28-18)23-20(35)19(34)16(39-23)8-29-40(36,37)30-17(33)6-5-14(32)12-3-1-2-4-13(12)15-7-25-11-38-15/h1-4,7,9-11,16,19-20,23,29,34-35H,5-6,8H2,(H,30,33)(H2,24,26,27)/t16-,19-,20-,23?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 572.56 g/mol, XLogP of -0.70, 10 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 140915607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).