[(1R,2S)-2-hydroxy-4-[[8-(4-pyrrolidin-1-ylnaphthalen-1-yl)-7H-purin-6-yl]oxy]cyclopentyl]methyl sulfamate

C25H28N6O5S — CID 87375129

IUPAC[(1R,2S)-2-hydroxy-4-[[8-(4-pyrrolidin-1-ylnaphthalen-1-yl)-7H-purin-6-yl]oxy]cyclopentyl]methyl sulfamate
SMILESNS(=O)(=O)OC[C@H]1CC(Oc2ncnc3nc(-c4ccc(N5CCCC5)c5ccccc45)[nH]c23)C[C@@H]1O
InChIInChI=1S/C25H28N6O5S/c26-37(33,34)35-13-15-11-16(12-21(15)32)36-25-22-24(27-14-28-25)30-23(29-22)19-7-8-20(31-9-3-4-10-31)18-6-2-1-5-17(18)19/h1-2,5-8,14-16,21,32H,3-4,9-13H2,(H2,26,33,34)(H,27,28,29,30)/t15-,16?,21+/m1/s1
InChIKeyIVEJKVSUZWMWFT-RWPZGMTISA-N
MW524.60 g/mol
LogP2.51
Rot. Bonds7

About [(1R,2S)-2-hydroxy-4-[[8-(4-pyrrolidin-1-ylnaphthalen-1-yl)-7H-purin-6-yl]oxy]cyclopentyl]methyl sulfamate

[(1R,2S)-2-hydroxy-4-[[8-(4-pyrrolidin-1-ylnaphthalen-1-yl)-7H-purin-6-yl]oxy]cyclopentyl]methyl sulfamate (PubChem CID 87375129) has the molecular formula C25H28N6O5S and a molecular weight of 524.60 g/mol. Its IUPAC name is [(1R,2S)-2-hydroxy-4-[[8-(4-pyrrolidin-1-ylnaphthalen-1-yl)-7H-purin-6-yl]oxy]cyclopentyl]methyl sulfamate.

Molecular Properties

Compound Name[(1R,2S)-2-hydroxy-4-[[8-(4-pyrrolidin-1-ylnaphthalen-1-yl)-7H-purin-6-yl]oxy]cyclopentyl]methyl sulfamate
PubChem CID87375129
Molecular FormulaC25H28N6O5S
Molecular Weight524.60 g/mol
Exact Mass524.18
IUPAC Name[(1R,2S)-2-hydroxy-4-[[8-(4-pyrrolidin-1-ylnaphthalen-1-yl)-7H-purin-6-yl]oxy]cyclopentyl]methyl sulfamate
SMILESNS(=O)(=O)OC[C@H]1CC(Oc2ncnc3nc(-c4ccc(N5CCCC5)c5ccccc45)[nH]c23)C[C@@H]1O
InChIInChI=1S/C25H28N6O5S/c26-37(33,34)35-13-15-11-16(12-21(15)32)36-25-22-24(27-14-28-25)30-23(29-22)19-7-8-20(31-9-3-4-10-31)18-6-2-1-5-17(18)19/h1-2,5-8,14-16,21,32H,3-4,9-13H2,(H2,26,33,34)(H,27,28,29,30)/t15-,16?,21+/m1/s1
InChIKeyIVEJKVSUZWMWFT-RWPZGMTISA-N
XLogP2.51
TPSA156.55 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.60
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-hydroxy-4-[[8-(4-pyrrolidin-1-ylnaphthalen-1-yl)-7H-purin-6-yl]oxy]cyclopentyl]methyl sulfamate?
The IUPAC name of [(1R,2S)-2-hydroxy-4-[[8-(4-pyrrolidin-1-ylnaphthalen-1-yl)-7H-purin-6-yl]oxy]cyclopentyl]methyl sulfamate (CID 87375129) is [(1R,2S)-2-hydroxy-4-[[8-(4-pyrrolidin-1-ylnaphthalen-1-yl)-7H-purin-6-yl]oxy]cyclopentyl]methyl sulfamate.
What is the SMILES notation for [(1R,2S)-2-hydroxy-4-[[8-(4-pyrrolidin-1-ylnaphthalen-1-yl)-7H-purin-6-yl]oxy]cyclopentyl]methyl sulfamate?
The canonical SMILES for [(1R,2S)-2-hydroxy-4-[[8-(4-pyrrolidin-1-ylnaphthalen-1-yl)-7H-purin-6-yl]oxy]cyclopentyl]methyl sulfamate is NS(=O)(=O)OC[C@H]1CC(Oc2ncnc3nc(-c4ccc(N5CCCC5)c5ccccc45)[nH]c23)C[C@@H]1O.
What is the InChIKey of [(1R,2S)-2-hydroxy-4-[[8-(4-pyrrolidin-1-ylnaphthalen-1-yl)-7H-purin-6-yl]oxy]cyclopentyl]methyl sulfamate?
The InChIKey is IVEJKVSUZWMWFT-RWPZGMTISA-N. The full InChI is InChI=1S/C25H28N6O5S/c26-37(33,34)35-13-15-11-16(12-21(15)32)36-25-22-24(27-14-28-25)30-23(29-22)19-7-8-20(31-9-3-4-10-31)18-6-2-1-5-17(18)19/h1-2,5-8,14-16,21,32H,3-4,9-13H2,(H2,26,33,34)(H,27,28,29,30)/t15-,16?,21+/m1/s1.
What are the key properties of [(1R,2S)-2-hydroxy-4-[[8-(4-pyrrolidin-1-ylnaphthalen-1-yl)-7H-purin-6-yl]oxy]cyclopentyl]methyl sulfamate?
[(1R,2S)-2-hydroxy-4-[[8-(4-pyrrolidin-1-ylnaphthalen-1-yl)-7H-purin-6-yl]oxy]cyclopentyl]methyl sulfamate has a molecular weight of 524.60 g/mol, XLogP of 2.51, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-2-hydroxy-4-[[8-(4-pyrrolidin-1-ylnaphthalen-1-yl)-7H-purin-6-yl]oxy]cyclopentyl]methyl sulfamate is sourced from PubChem (CID 87375129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).