9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(sulfamoylamino)methyl]oxolan-2-yl]-6-(2-phenylethynyl)purine

C18H18N6O5S — CID 58296167

IUPAC9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(sulfamoylamino)methyl]oxolan-2-yl]-6-(2-phenylethynyl)purine
SMILESNS(=O)(=O)NC[C@H]1O[C@@H](n2cnc3c(C#Cc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H18N6O5S/c19-30(27,28)23-8-13-15(25)16(26)18(29-13)24-10-22-14-12(20-9-21-17(14)24)7-6-11-4-2-1-3-5-11/h1-5,9-10,13,15-16,18,23,25-26H,8H2,(H2,19,27,28)/t13-,15-,16-,18-/m1/s1
InChIKeyRRBDKNMCJCSIIS-GFOCRRMGSA-N
MW430.45 g/mol
LogP-1.36
Rot. Bonds4

About 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(sulfamoylamino)methyl]oxolan-2-yl]-6-(2-phenylethynyl)purine

9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(sulfamoylamino)methyl]oxolan-2-yl]-6-(2-phenylethynyl)purine (PubChem CID 58296167) has the molecular formula C18H18N6O5S and a molecular weight of 430.45 g/mol. Its IUPAC name is 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(sulfamoylamino)methyl]oxolan-2-yl]-6-(2-phenylethynyl)purine.

Molecular Properties

Compound Name9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(sulfamoylamino)methyl]oxolan-2-yl]-6-(2-phenylethynyl)purine
PubChem CID58296167
Molecular FormulaC18H18N6O5S
Molecular Weight430.45 g/mol
Exact Mass430.11
IUPAC Name9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(sulfamoylamino)methyl]oxolan-2-yl]-6-(2-phenylethynyl)purine
SMILESNS(=O)(=O)NC[C@H]1O[C@@H](n2cnc3c(C#Cc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H18N6O5S/c19-30(27,28)23-8-13-15(25)16(26)18(29-13)24-10-22-14-12(20-9-21-17(14)24)7-6-11-4-2-1-3-5-11/h1-5,9-10,13,15-16,18,23,25-26H,8H2,(H2,19,27,28)/t13-,15-,16-,18-/m1/s1
InChIKeyRRBDKNMCJCSIIS-GFOCRRMGSA-N
XLogP-1.36
TPSA165.48 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.45
LogP ≤ 5-1.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(sulfamoylamino)methyl]oxolan-2-yl]purine
CID 44620962
N-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-(2-hydroxyphenyl)ethenesulfonamide
CID 90832988
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,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-methylbenzenesulfonamide
CID 51360201
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
N-[[(3S,4R,5R)-3,4-dihydroxy-5-(6-methoxypurin-9-yl)oxolan-2-yl]methylsulfamoyl]-2-hydroxybenzamide
CID 167077231
(2R,3R,4S,5R)-2-[6-[2-(2-fluorophenyl)ethynyl]purin-9-yl]-5-methyloxolane-3,4-diol
CID 123273527
N-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-oxochromene-3-sulfonamide
CID 59848446
2-[(2R,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanesulfonamide
CID 147999168
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(11-phenoxyundecyl)sulfamate
CID 162672877
2-[(2R,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanesulfonamide
CID 58296187
2-amino-N-[[(2R,3S,4R,5R)-5-[6-(cyclopropylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]benzamide
CID 137470708

Frequently Asked Questions

What is the IUPAC name of 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(sulfamoylamino)methyl]oxolan-2-yl]-6-(2-phenylethynyl)purine?
The IUPAC name of 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(sulfamoylamino)methyl]oxolan-2-yl]-6-(2-phenylethynyl)purine (CID 58296167) is 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(sulfamoylamino)methyl]oxolan-2-yl]-6-(2-phenylethynyl)purine.
What is the SMILES notation for 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(sulfamoylamino)methyl]oxolan-2-yl]-6-(2-phenylethynyl)purine?
The canonical SMILES for 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(sulfamoylamino)methyl]oxolan-2-yl]-6-(2-phenylethynyl)purine is NS(=O)(=O)NC[C@H]1O[C@@H](n2cnc3c(C#Cc4ccccc4)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(sulfamoylamino)methyl]oxolan-2-yl]-6-(2-phenylethynyl)purine?
The InChIKey is RRBDKNMCJCSIIS-GFOCRRMGSA-N. The full InChI is InChI=1S/C18H18N6O5S/c19-30(27,28)23-8-13-15(25)16(26)18(29-13)24-10-22-14-12(20-9-21-17(14)24)7-6-11-4-2-1-3-5-11/h1-5,9-10,13,15-16,18,23,25-26H,8H2,(H2,19,27,28)/t13-,15-,16-,18-/m1/s1.
What are the key properties of 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(sulfamoylamino)methyl]oxolan-2-yl]-6-(2-phenylethynyl)purine?
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(sulfamoylamino)methyl]oxolan-2-yl]-6-(2-phenylethynyl)purine has a molecular weight of 430.45 g/mol, XLogP of -1.36, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(sulfamoylamino)methyl]oxolan-2-yl]-6-(2-phenylethynyl)purine is sourced from PubChem (CID 58296167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).