2-[[(1R,3S)-3-(6-aminopurin-9-yl)cyclopentyl]methoxysulfonylcarbamoyl]phenolate

C18H19N6O5S- — CID 59848401

IUPAC2-[[(1R,3S)-3-(6-aminopurin-9-yl)cyclopentyl]methoxysulfonylcarbamoyl]phenolate
SMILESNc1ncnc2c1ncn2[C@H]1CC[C@@H](COS(=O)(=O)NC(=O)c2ccccc2[O-])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)/p-1/t11-,12+/m1/s1
InChIKeyNOFLWHBOYKZDHC-NEPJUHHUSA-M
MW431.45 g/mol
LogP0.51
Rot. Bonds6

About 2-[[(1R,3S)-3-(6-aminopurin-9-yl)cyclopentyl]methoxysulfonylcarbamoyl]phenolate

2-[[(1R,3S)-3-(6-aminopurin-9-yl)cyclopentyl]methoxysulfonylcarbamoyl]phenolate (PubChem CID 59848401) has the molecular formula C18H19N6O5S- and a molecular weight of 431.45 g/mol. Its IUPAC name is 2-[[(1R,3S)-3-(6-aminopurin-9-yl)cyclopentyl]methoxysulfonylcarbamoyl]phenolate.

Molecular Properties

Compound Name2-[[(1R,3S)-3-(6-aminopurin-9-yl)cyclopentyl]methoxysulfonylcarbamoyl]phenolate
PubChem CID59848401
Molecular FormulaC18H19N6O5S-
Molecular Weight431.45 g/mol
Exact Mass431.11
IUPAC Name2-[[(1R,3S)-3-(6-aminopurin-9-yl)cyclopentyl]methoxysulfonylcarbamoyl]phenolate
SMILESNc1ncnc2c1ncn2[C@H]1CC[C@@H](COS(=O)(=O)NC(=O)c2ccccc2[O-])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)/p-1/t11-,12+/m1/s1
InChIKeyNOFLWHBOYKZDHC-NEPJUHHUSA-M
XLogP0.51
TPSA165.15 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

[(1S,3R)-3-(6-aminopurin-9-yl)cyclopentyl]methyl N-(2-hydroxybenzoyl)sulfamate
CID 91095094
[(2S,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate
CID 88912565
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
[(2R,3R,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-[(2-hydroxybenzoyl)sulfamoyloxymethyl]oxolan-3-yl] acetate
CID 11959972
[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
[(1R,2R,4R,5R)-4-(6-aminopurin-9-yl)-1,5-dihydroxy-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-yl]methyl N-(2-aminobenzoyl)sulfamate;N,N-diethylethanamine
CID 87366979
[(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;N,N-diethylethanamine
CID 25047762
9-[(1S,3R)-3-[2-di(propan-2-yloxy)phosphorylethyl]cyclopentyl]purin-6-amine
CID 10475784

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,3S)-3-(6-aminopurin-9-yl)cyclopentyl]methoxysulfonylcarbamoyl]phenolate?
The IUPAC name of 2-[[(1R,3S)-3-(6-aminopurin-9-yl)cyclopentyl]methoxysulfonylcarbamoyl]phenolate (CID 59848401) is 2-[[(1R,3S)-3-(6-aminopurin-9-yl)cyclopentyl]methoxysulfonylcarbamoyl]phenolate.
What is the SMILES notation for 2-[[(1R,3S)-3-(6-aminopurin-9-yl)cyclopentyl]methoxysulfonylcarbamoyl]phenolate?
The canonical SMILES for 2-[[(1R,3S)-3-(6-aminopurin-9-yl)cyclopentyl]methoxysulfonylcarbamoyl]phenolate is Nc1ncnc2c1ncn2[C@H]1CC[C@@H](COS(=O)(=O)NC(=O)c2ccccc2[O-])C1.
What is the InChIKey of 2-[[(1R,3S)-3-(6-aminopurin-9-yl)cyclopentyl]methoxysulfonylcarbamoyl]phenolate?
The InChIKey is NOFLWHBOYKZDHC-NEPJUHHUSA-M. 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)/p-1/t11-,12+/m1/s1.
What are the key properties of 2-[[(1R,3S)-3-(6-aminopurin-9-yl)cyclopentyl]methoxysulfonylcarbamoyl]phenolate?
2-[[(1R,3S)-3-(6-aminopurin-9-yl)cyclopentyl]methoxysulfonylcarbamoyl]phenolate has a molecular weight of 431.45 g/mol, XLogP of 0.51, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,3S)-3-(6-aminopurin-9-yl)cyclopentyl]methoxysulfonylcarbamoyl]phenolate is sourced from PubChem (CID 59848401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).