[(2S,3S)-5-[6-(benzylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methyl sulfamate

C17H20N6O5S — CID 121440976

IUPAC[(2S,3S)-5-[6-(benzylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methyl sulfamate
SMILESNS(=O)(=O)OC[C@@H]1OC(n2cnc3c(NCc4ccccc4)ncnc32)C[C@@H]1O
InChIInChI=1S/C17H20N6O5S/c18-29(25,26)27-8-13-12(24)6-14(28-13)23-10-22-15-16(20-9-21-17(15)23)19-7-11-4-2-1-3-5-11/h1-5,9-10,12-14,24H,6-8H2,(H2,18,25,26)(H,19,20,21)/t12-,13-,14?/m0/s1
InChIKeyHRAZQFYHJNEEBD-RFHHWMCGSA-N
MW420.45 g/mol
LogP0.31
Rot. Bonds7

About [(2S,3S)-5-[6-(benzylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methyl sulfamate

[(2S,3S)-5-[6-(benzylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methyl sulfamate (PubChem CID 121440976) has the molecular formula C17H20N6O5S and a molecular weight of 420.45 g/mol. Its IUPAC name is [(2S,3S)-5-[6-(benzylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methyl sulfamate.

Molecular Properties

Compound Name[(2S,3S)-5-[6-(benzylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methyl sulfamate
PubChem CID121440976
Molecular FormulaC17H20N6O5S
Molecular Weight420.45 g/mol
Exact Mass420.12
IUPAC Name[(2S,3S)-5-[6-(benzylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methyl sulfamate
SMILESNS(=O)(=O)OC[C@@H]1OC(n2cnc3c(NCc4ccccc4)ncnc32)C[C@@H]1O
InChIInChI=1S/C17H20N6O5S/c18-29(25,26)27-8-13-12(24)6-14(28-13)23-10-22-15-16(20-9-21-17(15)23)19-7-11-4-2-1-3-5-11/h1-5,9-10,12-14,24H,6-8H2,(H2,18,25,26)(H,19,20,21)/t12-,13-,14?/m0/s1
InChIKeyHRAZQFYHJNEEBD-RFHHWMCGSA-N
XLogP0.31
TPSA154.48 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.45
LogP ≤ 50.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

N-benzyl-9-(oxiran-2-yl)purin-6-amine
CID 174692063
[(2R,5R)-5-(6-benzamidopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl 4-methylbenzenesulfonate
CID 166430198
[[(2R,5R)-5-[6-[[4-(3-aminopropyl)phenyl]methylamino]purin-9-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 90971938
2-[(2R,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanesulfonamide
CID 147999168
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(pyridin-2-ylmethylamino)purin-9-yl]oxolan-2-yl]methyl sulfamate
CID 170721879
dimethyl (2R)-2-[[5-[[(2R,3S,5R)-5-[6-(benzylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methylamino]-5-oxopentanoyl]amino]butanedioate
CID 142470457
[3-hydroxy-5-[6-[(2-hydroxy-2-phenylethyl)amino]purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate
CID 5153147
(1S,2R,3R,5S)-3-amino-5-[6-(benzylamino)purin-9-yl]cyclopentane-1,2-diol
CID 110154351
[(2R,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxyphosphonamidous acid
CID 54448047
N-[9-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 21177225
[(5R)-5-[6-(benzylamino)purin-9-yl]oxolan-2-yl]methanol
CID 142470459
[(2R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl benzoate
CID 66842738

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-5-[6-(benzylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methyl sulfamate?
The IUPAC name of [(2S,3S)-5-[6-(benzylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methyl sulfamate (CID 121440976) is [(2S,3S)-5-[6-(benzylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methyl sulfamate.
What is the SMILES notation for [(2S,3S)-5-[6-(benzylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methyl sulfamate?
The canonical SMILES for [(2S,3S)-5-[6-(benzylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methyl sulfamate is NS(=O)(=O)OC[C@@H]1OC(n2cnc3c(NCc4ccccc4)ncnc32)C[C@@H]1O.
What is the InChIKey of [(2S,3S)-5-[6-(benzylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methyl sulfamate?
The InChIKey is HRAZQFYHJNEEBD-RFHHWMCGSA-N. The full InChI is InChI=1S/C17H20N6O5S/c18-29(25,26)27-8-13-12(24)6-14(28-13)23-10-22-15-16(20-9-21-17(15)23)19-7-11-4-2-1-3-5-11/h1-5,9-10,12-14,24H,6-8H2,(H2,18,25,26)(H,19,20,21)/t12-,13-,14?/m0/s1.
What are the key properties of [(2S,3S)-5-[6-(benzylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methyl sulfamate?
[(2S,3S)-5-[6-(benzylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methyl sulfamate has a molecular weight of 420.45 g/mol, XLogP of 0.31, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-5-[6-(benzylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methyl sulfamate is sourced from PubChem (CID 121440976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).