[(1S,2S,4R)-4-[[8-(2,3-dihydro-1-benzofuran-7-yl)-7H-purin-6-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;methane

C20H26N6O5S — CID 158857167

IUPAC[(1S,2S,4R)-4-[[8-(2,3-dihydro-1-benzofuran-7-yl)-7H-purin-6-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;methane
SMILESC.NS(=O)(=O)OC[C@@H]1C[C@@H](Nc2ncnc3nc(-c4cccc5c4OCC5)[nH]c23)C[C@@H]1O
InChIInChI=1S/C19H22N6O5S.CH4/c20-31(27,28)30-8-11-6-12(7-14(11)26)23-18-15-19(22-9-21-18)25-17(24-15)13-3-1-2-10-4-5-29-16(10)13;/h1-3,9,11-12,14,26H,4-8H2,(H2,20,27,28)(H2,21,22,23,24,25);1H4/t11-,12+,14-;/m0./s1
InChIKeyJAEWXPNVGUIOMQ-BMZHGHOISA-N
MW462.53 g/mol
LogP1.36
Rot. Bonds6

About [(1S,2S,4R)-4-[[8-(2,3-dihydro-1-benzofuran-7-yl)-7H-purin-6-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;methane

[(1S,2S,4R)-4-[[8-(2,3-dihydro-1-benzofuran-7-yl)-7H-purin-6-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;methane (PubChem CID 158857167) has the molecular formula C20H26N6O5S and a molecular weight of 462.53 g/mol. Its IUPAC name is [(1S,2S,4R)-4-[[8-(2,3-dihydro-1-benzofuran-7-yl)-7H-purin-6-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;methane.

Molecular Properties

Compound Name[(1S,2S,4R)-4-[[8-(2,3-dihydro-1-benzofuran-7-yl)-7H-purin-6-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;methane
PubChem CID158857167
Molecular FormulaC20H26N6O5S
Molecular Weight462.53 g/mol
Exact Mass462.17
IUPAC Name[(1S,2S,4R)-4-[[8-(2,3-dihydro-1-benzofuran-7-yl)-7H-purin-6-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;methane
SMILESC.NS(=O)(=O)OC[C@@H]1C[C@@H](Nc2ncnc3nc(-c4cccc5c4OCC5)[nH]c23)C[C@@H]1O
InChIInChI=1S/C19H22N6O5S.CH4/c20-31(27,28)30-8-11-6-12(7-14(11)26)23-18-15-19(22-9-21-18)25-17(24-15)13-3-1-2-10-4-5-29-16(10)13;/h1-3,9,11-12,14,26H,4-8H2,(H2,20,27,28)(H2,21,22,23,24,25);1H4/t11-,12+,14-;/m0./s1
InChIKeyJAEWXPNVGUIOMQ-BMZHGHOISA-N
XLogP1.36
TPSA165.34 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 51.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4R)-4-[[8-(2,3-dihydro-1-benzofuran-7-yl)-7H-purin-6-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;methane?
The IUPAC name of [(1S,2S,4R)-4-[[8-(2,3-dihydro-1-benzofuran-7-yl)-7H-purin-6-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;methane (CID 158857167) is [(1S,2S,4R)-4-[[8-(2,3-dihydro-1-benzofuran-7-yl)-7H-purin-6-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;methane.
What is the SMILES notation for [(1S,2S,4R)-4-[[8-(2,3-dihydro-1-benzofuran-7-yl)-7H-purin-6-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;methane?
The canonical SMILES for [(1S,2S,4R)-4-[[8-(2,3-dihydro-1-benzofuran-7-yl)-7H-purin-6-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;methane is C.NS(=O)(=O)OC[C@@H]1C[C@@H](Nc2ncnc3nc(-c4cccc5c4OCC5)[nH]c23)C[C@@H]1O.
What is the InChIKey of [(1S,2S,4R)-4-[[8-(2,3-dihydro-1-benzofuran-7-yl)-7H-purin-6-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;methane?
The InChIKey is JAEWXPNVGUIOMQ-BMZHGHOISA-N. The full InChI is InChI=1S/C19H22N6O5S.CH4/c20-31(27,28)30-8-11-6-12(7-14(11)26)23-18-15-19(22-9-21-18)25-17(24-15)13-3-1-2-10-4-5-29-16(10)13;/h1-3,9,11-12,14,26H,4-8H2,(H2,20,27,28)(H2,21,22,23,24,25);1H4/t11-,12+,14-;/m0./s1.
What are the key properties of [(1S,2S,4R)-4-[[8-(2,3-dihydro-1-benzofuran-7-yl)-7H-purin-6-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;methane?
[(1S,2S,4R)-4-[[8-(2,3-dihydro-1-benzofuran-7-yl)-7H-purin-6-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;methane has a molecular weight of 462.53 g/mol, XLogP of 1.36, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R)-4-[[8-(2,3-dihydro-1-benzofuran-7-yl)-7H-purin-6-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;methane is sourced from PubChem (CID 158857167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).