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

C17H19N7O7S — CID 58694631

IUPAC[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(pyridine-3-carbonylamino)methyl]purin-9-yl]oxolan-2-yl]methyl sulfamate
SMILESNS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(CNC(=O)c4cccnc4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C17H19N7O7S/c18-32(28,29)30-6-11-13(25)14(26)17(31-11)24-8-23-12-10(21-7-22-15(12)24)5-20-16(27)9-2-1-3-19-4-9/h1-4,7-8,11,13-14,17,25-26H,5-6H2,(H,20,27)(H2,18,28,29)/t11-,13-,14-,17-/m1/s1
InChIKeyBFWZJEZEXRXGGT-LSCFUAHRSA-N
MW465.45 g/mol
LogP-2.01
Rot. Bonds7

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

[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(pyridine-3-carbonylamino)methyl]purin-9-yl]oxolan-2-yl]methyl sulfamate (PubChem CID 58694631) has the molecular formula C17H19N7O7S and a molecular weight of 465.45 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(pyridine-3-carbonylamino)methyl]purin-9-yl]oxolan-2-yl]methyl sulfamate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(pyridine-3-carbonylamino)methyl]purin-9-yl]oxolan-2-yl]methyl sulfamate
PubChem CID58694631
Molecular FormulaC17H19N7O7S
Molecular Weight465.45 g/mol
Exact Mass465.11
IUPAC Name[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(pyridine-3-carbonylamino)methyl]purin-9-yl]oxolan-2-yl]methyl sulfamate
SMILESNS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(CNC(=O)c4cccnc4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C17H19N7O7S/c18-32(28,29)30-6-11-13(25)14(26)17(31-11)24-8-23-12-10(21-7-22-15(12)24)5-20-16(27)9-2-1-3-19-4-9/h1-4,7-8,11,13-14,17,25-26H,5-6H2,(H,20,27)(H2,18,28,29)/t11-,13-,14-,17-/m1/s1
InChIKeyBFWZJEZEXRXGGT-LSCFUAHRSA-N
XLogP-2.01
TPSA204.67 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.45
LogP ≤ 5-2.01
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-[(pyridine-3-carbonylamino)methyl]purin-9-yl]oxolan-2-yl]methyl sulfamate?
The IUPAC name of [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(pyridine-3-carbonylamino)methyl]purin-9-yl]oxolan-2-yl]methyl sulfamate (CID 58694631) is [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(pyridine-3-carbonylamino)methyl]purin-9-yl]oxolan-2-yl]methyl sulfamate.
What is the SMILES notation for [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(pyridine-3-carbonylamino)methyl]purin-9-yl]oxolan-2-yl]methyl sulfamate?
The canonical SMILES for [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(pyridine-3-carbonylamino)methyl]purin-9-yl]oxolan-2-yl]methyl sulfamate is NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(CNC(=O)c4cccnc4)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(pyridine-3-carbonylamino)methyl]purin-9-yl]oxolan-2-yl]methyl sulfamate?
The InChIKey is BFWZJEZEXRXGGT-LSCFUAHRSA-N. The full InChI is InChI=1S/C17H19N7O7S/c18-32(28,29)30-6-11-13(25)14(26)17(31-11)24-8-23-12-10(21-7-22-15(12)24)5-20-16(27)9-2-1-3-19-4-9/h1-4,7-8,11,13-14,17,25-26H,5-6H2,(H,20,27)(H2,18,28,29)/t11-,13-,14-,17-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(pyridine-3-carbonylamino)methyl]purin-9-yl]oxolan-2-yl]methyl sulfamate?
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(pyridine-3-carbonylamino)methyl]purin-9-yl]oxolan-2-yl]methyl sulfamate has a molecular weight of 465.45 g/mol, XLogP of -2.01, 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-[(pyridine-3-carbonylamino)methyl]purin-9-yl]oxolan-2-yl]methyl sulfamate is sourced from PubChem (CID 58694631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).