[(1S,2S,4R)-2-hydroxy-4-[[8-(1,2,3,4-tetrahydronaphthalen-1-yl)-7H-purin-6-yl]amino]cyclopentyl]methyl sulfamate

C21H26N6O4S — CID 59671344

IUPAC[(1S,2S,4R)-2-hydroxy-4-[[8-(1,2,3,4-tetrahydronaphthalen-1-yl)-7H-purin-6-yl]amino]cyclopentyl]methyl sulfamate
SMILESNS(=O)(=O)OC[C@@H]1C[C@@H](Nc2ncnc3nc(C4CCCc5ccccc54)[nH]c23)C[C@@H]1O
InChIInChI=1S/C21H26N6O4S/c22-32(29,30)31-10-13-8-14(9-17(13)28)25-20-18-21(24-11-23-20)27-19(26-18)16-7-3-5-12-4-1-2-6-15(12)16/h1-2,4,6,11,13-14,16-17,28H,3,5,7-10H2,(H2,22,29,30)(H2,23,24,25,26,27)/t13-,14+,16?,17-/m0/s1
InChIKeyREBKXEGYOOWGTL-ADNJVRNUSA-N
MW458.54 g/mol
LogP1.59
Rot. Bonds6

About [(1S,2S,4R)-2-hydroxy-4-[[8-(1,2,3,4-tetrahydronaphthalen-1-yl)-7H-purin-6-yl]amino]cyclopentyl]methyl sulfamate

[(1S,2S,4R)-2-hydroxy-4-[[8-(1,2,3,4-tetrahydronaphthalen-1-yl)-7H-purin-6-yl]amino]cyclopentyl]methyl sulfamate (PubChem CID 59671344) has the molecular formula C21H26N6O4S and a molecular weight of 458.54 g/mol. Its IUPAC name is [(1S,2S,4R)-2-hydroxy-4-[[8-(1,2,3,4-tetrahydronaphthalen-1-yl)-7H-purin-6-yl]amino]cyclopentyl]methyl sulfamate.

Molecular Properties

Compound Name[(1S,2S,4R)-2-hydroxy-4-[[8-(1,2,3,4-tetrahydronaphthalen-1-yl)-7H-purin-6-yl]amino]cyclopentyl]methyl sulfamate
PubChem CID59671344
Molecular FormulaC21H26N6O4S
Molecular Weight458.54 g/mol
Exact Mass458.17
IUPAC Name[(1S,2S,4R)-2-hydroxy-4-[[8-(1,2,3,4-tetrahydronaphthalen-1-yl)-7H-purin-6-yl]amino]cyclopentyl]methyl sulfamate
SMILESNS(=O)(=O)OC[C@@H]1C[C@@H](Nc2ncnc3nc(C4CCCc5ccccc54)[nH]c23)C[C@@H]1O
InChIInChI=1S/C21H26N6O4S/c22-32(29,30)31-10-13-8-14(9-17(13)28)25-20-18-21(24-11-23-20)27-19(26-18)16-7-3-5-12-4-1-2-6-15(12)16/h1-2,4,6,11,13-14,16-17,28H,3,5,7-10H2,(H2,22,29,30)(H2,23,24,25,26,27)/t13-,14+,16?,17-/m0/s1
InChIKeyREBKXEGYOOWGTL-ADNJVRNUSA-N
XLogP1.59
TPSA156.11 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 51.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4R)-2-hydroxy-4-[[8-(1,2,3,4-tetrahydronaphthalen-1-yl)-7H-purin-6-yl]amino]cyclopentyl]methyl sulfamate?
The IUPAC name of [(1S,2S,4R)-2-hydroxy-4-[[8-(1,2,3,4-tetrahydronaphthalen-1-yl)-7H-purin-6-yl]amino]cyclopentyl]methyl sulfamate (CID 59671344) is [(1S,2S,4R)-2-hydroxy-4-[[8-(1,2,3,4-tetrahydronaphthalen-1-yl)-7H-purin-6-yl]amino]cyclopentyl]methyl sulfamate.
What is the SMILES notation for [(1S,2S,4R)-2-hydroxy-4-[[8-(1,2,3,4-tetrahydronaphthalen-1-yl)-7H-purin-6-yl]amino]cyclopentyl]methyl sulfamate?
The canonical SMILES for [(1S,2S,4R)-2-hydroxy-4-[[8-(1,2,3,4-tetrahydronaphthalen-1-yl)-7H-purin-6-yl]amino]cyclopentyl]methyl sulfamate is NS(=O)(=O)OC[C@@H]1C[C@@H](Nc2ncnc3nc(C4CCCc5ccccc54)[nH]c23)C[C@@H]1O.
What is the InChIKey of [(1S,2S,4R)-2-hydroxy-4-[[8-(1,2,3,4-tetrahydronaphthalen-1-yl)-7H-purin-6-yl]amino]cyclopentyl]methyl sulfamate?
The InChIKey is REBKXEGYOOWGTL-ADNJVRNUSA-N. The full InChI is InChI=1S/C21H26N6O4S/c22-32(29,30)31-10-13-8-14(9-17(13)28)25-20-18-21(24-11-23-20)27-19(26-18)16-7-3-5-12-4-1-2-6-15(12)16/h1-2,4,6,11,13-14,16-17,28H,3,5,7-10H2,(H2,22,29,30)(H2,23,24,25,26,27)/t13-,14+,16?,17-/m0/s1.
What are the key properties of [(1S,2S,4R)-2-hydroxy-4-[[8-(1,2,3,4-tetrahydronaphthalen-1-yl)-7H-purin-6-yl]amino]cyclopentyl]methyl sulfamate?
[(1S,2S,4R)-2-hydroxy-4-[[8-(1,2,3,4-tetrahydronaphthalen-1-yl)-7H-purin-6-yl]amino]cyclopentyl]methyl sulfamate has a molecular weight of 458.54 g/mol, XLogP of 1.59, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R)-2-hydroxy-4-[[8-(1,2,3,4-tetrahydronaphthalen-1-yl)-7H-purin-6-yl]amino]cyclopentyl]methyl sulfamate is sourced from PubChem (CID 59671344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).