[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(thiophen-2-ylmethylamino)purin-9-yl]oxolan-2-yl]methyl sulfamate

C15H18N6O6S2 — CID 11996762

IUPAC[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(thiophen-2-ylmethylamino)purin-9-yl]oxolan-2-yl]methyl sulfamate
SMILESNS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(NCc4cccs4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C15H18N6O6S2/c16-29(24,25)26-5-9-11(22)12(23)15(27-9)21-7-20-10-13(18-6-19-14(10)21)17-4-8-2-1-3-28-8/h1-3,6-7,9,11-12,15,22-23H,4-5H2,(H2,16,24,25)(H,17,18,19)/t9-,11-,12-,15-/m1/s1
InChIKeyDGORRKCQQSWFHY-SDBHATRESA-N
MW442.48 g/mol
LogP-0.66
Rot. Bonds7

About [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(thiophen-2-ylmethylamino)purin-9-yl]oxolan-2-yl]methyl sulfamate

[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(thiophen-2-ylmethylamino)purin-9-yl]oxolan-2-yl]methyl sulfamate (PubChem CID 11996762) has the molecular formula C15H18N6O6S2 and a molecular weight of 442.48 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(thiophen-2-ylmethylamino)purin-9-yl]oxolan-2-yl]methyl sulfamate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(thiophen-2-ylmethylamino)purin-9-yl]oxolan-2-yl]methyl sulfamate
PubChem CID11996762
Molecular FormulaC15H18N6O6S2
Molecular Weight442.48 g/mol
Exact Mass442.07
IUPAC Name[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(thiophen-2-ylmethylamino)purin-9-yl]oxolan-2-yl]methyl sulfamate
SMILESNS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(NCc4cccs4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C15H18N6O6S2/c16-29(24,25)26-5-9-11(22)12(23)15(27-9)21-7-20-10-13(18-6-19-14(10)21)17-4-8-2-1-3-28-8/h1-3,6-7,9,11-12,15,22-23H,4-5H2,(H2,16,24,25)(H,17,18,19)/t9-,11-,12-,15-/m1/s1
InChIKeyDGORRKCQQSWFHY-SDBHATRESA-N
XLogP-0.66
TPSA174.71 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.48
LogP ≤ 5-0.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(thiophen-2-ylmethylamino)purin-9-yl]oxolan-2-yl]methyl sulfamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(thiophen-2-ylmethylamino)purin-9-yl]oxolan-2-yl]methyl sulfamate?
The IUPAC name of [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(thiophen-2-ylmethylamino)purin-9-yl]oxolan-2-yl]methyl sulfamate (CID 11996762) is [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(thiophen-2-ylmethylamino)purin-9-yl]oxolan-2-yl]methyl sulfamate.
What is the SMILES notation for [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(thiophen-2-ylmethylamino)purin-9-yl]oxolan-2-yl]methyl sulfamate?
The canonical SMILES for [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(thiophen-2-ylmethylamino)purin-9-yl]oxolan-2-yl]methyl sulfamate is NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(NCc4cccs4)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(thiophen-2-ylmethylamino)purin-9-yl]oxolan-2-yl]methyl sulfamate?
The InChIKey is DGORRKCQQSWFHY-SDBHATRESA-N. The full InChI is InChI=1S/C15H18N6O6S2/c16-29(24,25)26-5-9-11(22)12(23)15(27-9)21-7-20-10-13(18-6-19-14(10)21)17-4-8-2-1-3-28-8/h1-3,6-7,9,11-12,15,22-23H,4-5H2,(H2,16,24,25)(H,17,18,19)/t9-,11-,12-,15-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(thiophen-2-ylmethylamino)purin-9-yl]oxolan-2-yl]methyl sulfamate?
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(thiophen-2-ylmethylamino)purin-9-yl]oxolan-2-yl]methyl sulfamate has a molecular weight of 442.48 g/mol, XLogP of -0.66, 7 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(thiophen-2-ylmethylamino)purin-9-yl]oxolan-2-yl]methyl sulfamate is sourced from PubChem (CID 11996762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).