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

C16H19N7O6S — CID 170721879

IUPAC[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(pyridin-2-ylmethylamino)purin-9-yl]oxolan-2-yl]methyl sulfamate
SMILESNS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(NCc4ccccn4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C16H19N7O6S/c17-30(26,27)28-6-10-12(24)13(25)16(29-10)23-8-22-11-14(20-7-21-15(11)23)19-5-9-3-1-2-4-18-9/h1-4,7-8,10,12-13,16,24-25H,5-6H2,(H2,17,26,27)(H,19,20,21)/t10-,12-,13-,16-/m1/s1
InChIKeyALTILCDKQHZPMD-XNIJJKJLSA-N
MW437.44 g/mol
LogP-1.33
Rot. Bonds7

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

[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(pyridin-2-ylmethylamino)purin-9-yl]oxolan-2-yl]methyl sulfamate (PubChem CID 170721879) has the molecular formula C16H19N7O6S and a molecular weight of 437.44 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(pyridin-2-ylmethylamino)purin-9-yl]oxolan-2-yl]methyl sulfamate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(pyridin-2-ylmethylamino)purin-9-yl]oxolan-2-yl]methyl sulfamate
PubChem CID170721879
Molecular FormulaC16H19N7O6S
Molecular Weight437.44 g/mol
Exact Mass437.11
IUPAC Name[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(pyridin-2-ylmethylamino)purin-9-yl]oxolan-2-yl]methyl sulfamate
SMILESNS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(NCc4ccccn4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C16H19N7O6S/c17-30(26,27)28-6-10-12(24)13(25)16(29-10)23-8-22-11-14(20-7-21-15(11)23)19-5-9-3-1-2-4-18-9/h1-4,7-8,10,12-13,16,24-25H,5-6H2,(H2,17,26,27)(H,19,20,21)/t10-,12-,13-,16-/m1/s1
InChIKeyALTILCDKQHZPMD-XNIJJKJLSA-N
XLogP-1.33
TPSA187.60 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.44
LogP ≤ 5-1.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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

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Related Compounds

[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(propylamino)purin-9-yl]oxolan-2-yl]methyl sulfamate
CID 70689548
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-methoxyethylamino)purin-9-yl]oxolan-2-yl]methyl sulfamate
CID 58296216
2-[(2R,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanesulfonamide
CID 147999168
[(2R,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxyphosphonamidous acid
CID 54448047
[(2R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl benzoate
CID 66842738
[(2R,3S,4R,5R)-5-[6-(ethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate
CID 25053208
[(2S,3S)-5-[6-(benzylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methyl sulfamate
CID 121440976
(2R,3S,4S)-2-(hydroxymethyl)-5-[6-[(2-hydroxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 121399428
[(2R,3S,4R,5R)-5-[2-chloro-6-(pyridin-2-ylmethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
CID 153325458
(2R,4R,5R)-2-[6-(benzylamino)purin-9-yl]-5-(dihydroxyphosphinothioyloxymethyl)oxolane-3,4-diol
CID 164787754
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate
CID 25053141
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(4-methyl-2-pyridinyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 166183315

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(pyridin-2-ylmethylamino)purin-9-yl]oxolan-2-yl]methyl sulfamate?
The IUPAC name of [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(pyridin-2-ylmethylamino)purin-9-yl]oxolan-2-yl]methyl sulfamate (CID 170721879) is [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(pyridin-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-(pyridin-2-ylmethylamino)purin-9-yl]oxolan-2-yl]methyl sulfamate?
The canonical SMILES for [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(pyridin-2-ylmethylamino)purin-9-yl]oxolan-2-yl]methyl sulfamate is NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(NCc4ccccn4)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(pyridin-2-ylmethylamino)purin-9-yl]oxolan-2-yl]methyl sulfamate?
The InChIKey is ALTILCDKQHZPMD-XNIJJKJLSA-N. The full InChI is InChI=1S/C16H19N7O6S/c17-30(26,27)28-6-10-12(24)13(25)16(29-10)23-8-22-11-14(20-7-21-15(11)23)19-5-9-3-1-2-4-18-9/h1-4,7-8,10,12-13,16,24-25H,5-6H2,(H2,17,26,27)(H,19,20,21)/t10-,12-,13-,16-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(pyridin-2-ylmethylamino)purin-9-yl]oxolan-2-yl]methyl sulfamate?
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(pyridin-2-ylmethylamino)purin-9-yl]oxolan-2-yl]methyl sulfamate has a molecular weight of 437.44 g/mol, XLogP of -1.33, 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-(pyridin-2-ylmethylamino)purin-9-yl]oxolan-2-yl]methyl sulfamate is sourced from PubChem (CID 170721879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).