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

C16H20N6O6S2 — CID 70693755

IUPAC[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-thiophen-2-ylethylamino)purin-9-yl]oxolan-2-yl]methyl sulfamate
SMILESNS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(NCCc4cccs4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C16H20N6O6S2/c17-30(25,26)27-6-10-12(23)13(24)16(28-10)22-8-21-11-14(19-7-20-15(11)22)18-4-3-9-2-1-5-29-9/h1-2,5,7-8,10,12-13,16,23-24H,3-4,6H2,(H2,17,25,26)(H,18,19,20)/t10-,12-,13-,16-/m1/s1
InChIKeyAAFPGBVHHSEHGR-XNIJJKJLSA-N
MW456.51 g/mol
LogP-0.62
Rot. Bonds8

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

[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-thiophen-2-ylethylamino)purin-9-yl]oxolan-2-yl]methyl sulfamate (PubChem CID 70693755) has the molecular formula C16H20N6O6S2 and a molecular weight of 456.51 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-thiophen-2-ylethylamino)purin-9-yl]oxolan-2-yl]methyl sulfamate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-thiophen-2-ylethylamino)purin-9-yl]oxolan-2-yl]methyl sulfamate
PubChem CID70693755
Molecular FormulaC16H20N6O6S2
Molecular Weight456.51 g/mol
Exact Mass456.09
IUPAC Name[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-thiophen-2-ylethylamino)purin-9-yl]oxolan-2-yl]methyl sulfamate
SMILESNS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(NCCc4cccs4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C16H20N6O6S2/c17-30(25,26)27-6-10-12(23)13(24)16(28-10)22-8-21-11-14(19-7-20-15(11)22)18-4-3-9-2-1-5-29-9/h1-2,5,7-8,10,12-13,16,23-24H,3-4,6H2,(H2,17,25,26)(H,18,19,20)/t10-,12-,13-,16-/m1/s1
InChIKeyAAFPGBVHHSEHGR-XNIJJKJLSA-N
XLogP-0.62
TPSA174.71 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.51
LogP ≤ 5-0.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-thiophen-2-ylethylamino)purin-9-yl]oxolan-2-yl]methyl sulfamate?
The IUPAC name of [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-thiophen-2-ylethylamino)purin-9-yl]oxolan-2-yl]methyl sulfamate (CID 70693755) is [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-thiophen-2-ylethylamino)purin-9-yl]oxolan-2-yl]methyl sulfamate.
What is the SMILES notation for [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-thiophen-2-ylethylamino)purin-9-yl]oxolan-2-yl]methyl sulfamate?
The canonical SMILES for [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-thiophen-2-ylethylamino)purin-9-yl]oxolan-2-yl]methyl sulfamate is NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(NCCc4cccs4)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-thiophen-2-ylethylamino)purin-9-yl]oxolan-2-yl]methyl sulfamate?
The InChIKey is AAFPGBVHHSEHGR-XNIJJKJLSA-N. The full InChI is InChI=1S/C16H20N6O6S2/c17-30(25,26)27-6-10-12(23)13(24)16(28-10)22-8-21-11-14(19-7-20-15(11)22)18-4-3-9-2-1-5-29-9/h1-2,5,7-8,10,12-13,16,23-24H,3-4,6H2,(H2,17,25,26)(H,18,19,20)/t10-,12-,13-,16-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-thiophen-2-ylethylamino)purin-9-yl]oxolan-2-yl]methyl sulfamate?
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-thiophen-2-ylethylamino)purin-9-yl]oxolan-2-yl]methyl sulfamate has a molecular weight of 456.51 g/mol, XLogP of -0.62, 8 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-(2-thiophen-2-ylethylamino)purin-9-yl]oxolan-2-yl]methyl sulfamate is sourced from PubChem (CID 70693755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).