[(2R,3S,4R,5R)-5-(6-benzamidopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfamate

C17H18N6O7S — CID 58296208

IUPAC[(2R,3S,4R,5R)-5-(6-benzamidopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfamate
SMILESNS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C17H18N6O7S/c18-31(27,28)29-6-10-12(24)13(25)17(30-10)23-8-21-11-14(19-7-20-15(11)23)22-16(26)9-4-2-1-3-5-9/h1-5,7-8,10,12-13,17,24-25H,6H2,(H2,18,27,28)(H,19,20,22,26)/t10-,12-,13-,17-/m1/s1
InChIKeyCQVFWNAUVVCZGM-CNEMSGBDSA-N
MW450.43 g/mol
LogP-1.08
Rot. Bonds6

About [(2R,3S,4R,5R)-5-(6-benzamidopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfamate

[(2R,3S,4R,5R)-5-(6-benzamidopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfamate (PubChem CID 58296208) has the molecular formula C17H18N6O7S and a molecular weight of 450.43 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(6-benzamidopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfamate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-(6-benzamidopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfamate
PubChem CID58296208
Molecular FormulaC17H18N6O7S
Molecular Weight450.43 g/mol
Exact Mass450.10
IUPAC Name[(2R,3S,4R,5R)-5-(6-benzamidopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfamate
SMILESNS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C17H18N6O7S/c18-31(27,28)29-6-10-12(24)13(25)17(30-10)23-8-21-11-14(19-7-20-15(11)23)22-16(26)9-4-2-1-3-5-9/h1-5,7-8,10,12-13,17,24-25H,6H2,(H2,18,27,28)(H,19,20,22,26)/t10-,12-,13-,17-/m1/s1
InChIKeyCQVFWNAUVVCZGM-CNEMSGBDSA-N
XLogP-1.08
TPSA191.78 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.43
LogP ≤ 5-1.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(6-benzamidopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfamate?
The IUPAC name of [(2R,3S,4R,5R)-5-(6-benzamidopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfamate (CID 58296208) is [(2R,3S,4R,5R)-5-(6-benzamidopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfamate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-(6-benzamidopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfamate?
The canonical SMILES for [(2R,3S,4R,5R)-5-(6-benzamidopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfamate is NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4R,5R)-5-(6-benzamidopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfamate?
The InChIKey is CQVFWNAUVVCZGM-CNEMSGBDSA-N. The full InChI is InChI=1S/C17H18N6O7S/c18-31(27,28)29-6-10-12(24)13(25)17(30-10)23-8-21-11-14(19-7-20-15(11)23)22-16(26)9-4-2-1-3-5-9/h1-5,7-8,10,12-13,17,24-25H,6H2,(H2,18,27,28)(H,19,20,22,26)/t10-,12-,13-,17-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-(6-benzamidopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfamate?
[(2R,3S,4R,5R)-5-(6-benzamidopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfamate has a molecular weight of 450.43 g/mol, XLogP of -1.08, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-(6-benzamidopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfamate is sourced from PubChem (CID 58296208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).