[(1S,3R)-3-(6-aminopurin-9-yl)cyclopentyl]methyl N-(2-hydroxybenzoyl)sulfamate

C18H20N6O5S — CID 91095094

IUPAC[(1S,3R)-3-(6-aminopurin-9-yl)cyclopentyl]methyl N-(2-hydroxybenzoyl)sulfamate
SMILESNc1ncnc2c1ncn2[C@@H]1CC[C@H](COS(=O)(=O)NC(=O)c2ccccc2O)C1
InChIInChI=1S/C18H20N6O5S/c19-16-15-17(21-9-20-16)24(10-22-15)12-6-5-11(7-12)8-29-30(27,28)23-18(26)13-3-1-2-4-14(13)25/h1-4,9-12,25H,5-8H2,(H,23,26)(H2,19,20,21)/t11-,12+/m0/s1
InChIKeyNOFLWHBOYKZDHC-NWDGAFQWSA-N
MW432.46 g/mol
LogP1.15
Rot. Bonds6

About [(1S,3R)-3-(6-aminopurin-9-yl)cyclopentyl]methyl N-(2-hydroxybenzoyl)sulfamate

[(1S,3R)-3-(6-aminopurin-9-yl)cyclopentyl]methyl N-(2-hydroxybenzoyl)sulfamate (PubChem CID 91095094) has the molecular formula C18H20N6O5S and a molecular weight of 432.46 g/mol. Its IUPAC name is [(1S,3R)-3-(6-aminopurin-9-yl)cyclopentyl]methyl N-(2-hydroxybenzoyl)sulfamate.

Molecular Properties

Compound Name[(1S,3R)-3-(6-aminopurin-9-yl)cyclopentyl]methyl N-(2-hydroxybenzoyl)sulfamate
PubChem CID91095094
Molecular FormulaC18H20N6O5S
Molecular Weight432.46 g/mol
Exact Mass432.12
IUPAC Name[(1S,3R)-3-(6-aminopurin-9-yl)cyclopentyl]methyl N-(2-hydroxybenzoyl)sulfamate
SMILESNc1ncnc2c1ncn2[C@@H]1CC[C@H](COS(=O)(=O)NC(=O)c2ccccc2O)C1
InChIInChI=1S/C18H20N6O5S/c19-16-15-17(21-9-20-16)24(10-22-15)12-6-5-11(7-12)8-29-30(27,28)23-18(26)13-3-1-2-4-14(13)25/h1-4,9-12,25H,5-8H2,(H,23,26)(H2,19,20,21)/t11-,12+/m0/s1
InChIKeyNOFLWHBOYKZDHC-NWDGAFQWSA-N
XLogP1.15
TPSA162.32 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.46
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[[(1R,3S)-3-(6-aminopurin-9-yl)cyclopentyl]methoxysulfonylcarbamoyl]phenolate
CID 59848401
[(2S,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate
CID 88912565
[(2R,3R,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-[(2-hydroxybenzoyl)sulfamoyloxymethyl]oxolan-3-yl] acetate
CID 11959972
methyl 2-[(1R,3R)-3-(6-aminopurin-9-yl)cyclopentyl]acetate
CID 15659288
[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(2-chlorobenzoyl)sulfamate
CID 87367039
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl N-(2-chloropyridine-3-carbonyl)sulfamate
CID 145288584
N-[[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methylsulfamoyl]-2-hydroxybenzamide
CID 122181504
[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-benzoylsulfamate
CID 16755392
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(2-chloropyridine-3-carbonyl)sulfamate
CID 25047725
[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl N-(2-chlorobenzoyl)sulfamate
CID 25047763
[(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)-5-[6-(ethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate
CID 25053208

Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3-(6-aminopurin-9-yl)cyclopentyl]methyl N-(2-hydroxybenzoyl)sulfamate?
The IUPAC name of [(1S,3R)-3-(6-aminopurin-9-yl)cyclopentyl]methyl N-(2-hydroxybenzoyl)sulfamate (CID 91095094) is [(1S,3R)-3-(6-aminopurin-9-yl)cyclopentyl]methyl N-(2-hydroxybenzoyl)sulfamate.
What is the SMILES notation for [(1S,3R)-3-(6-aminopurin-9-yl)cyclopentyl]methyl N-(2-hydroxybenzoyl)sulfamate?
The canonical SMILES for [(1S,3R)-3-(6-aminopurin-9-yl)cyclopentyl]methyl N-(2-hydroxybenzoyl)sulfamate is Nc1ncnc2c1ncn2[C@@H]1CC[C@H](COS(=O)(=O)NC(=O)c2ccccc2O)C1.
What is the InChIKey of [(1S,3R)-3-(6-aminopurin-9-yl)cyclopentyl]methyl N-(2-hydroxybenzoyl)sulfamate?
The InChIKey is NOFLWHBOYKZDHC-NWDGAFQWSA-N. The full InChI is InChI=1S/C18H20N6O5S/c19-16-15-17(21-9-20-16)24(10-22-15)12-6-5-11(7-12)8-29-30(27,28)23-18(26)13-3-1-2-4-14(13)25/h1-4,9-12,25H,5-8H2,(H,23,26)(H2,19,20,21)/t11-,12+/m0/s1.
What are the key properties of [(1S,3R)-3-(6-aminopurin-9-yl)cyclopentyl]methyl N-(2-hydroxybenzoyl)sulfamate?
[(1S,3R)-3-(6-aminopurin-9-yl)cyclopentyl]methyl N-(2-hydroxybenzoyl)sulfamate has a molecular weight of 432.46 g/mol, XLogP of 1.15, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-3-(6-aminopurin-9-yl)cyclopentyl]methyl N-(2-hydroxybenzoyl)sulfamate is sourced from PubChem (CID 91095094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).