2-amino-9-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]-1H-purin-6-one

C17H20N6O3S — CID 139726526

IUPAC2-amino-9-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]-1H-purin-6-one
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H]2Cn2cnc3c(=O)[nH]c(N)nc32)cc1
InChIInChI=1S/C17H20N6O3S/c1-11-4-6-13(7-5-11)27(25,26)23-8-2-3-12(23)9-22-10-19-14-15(22)20-17(18)21-16(14)24/h4-7,10,12H,2-3,8-9H2,1H3,(H3,18,20,21,24)/t12-/m0/s1
InChIKeyURSZRBUMLKGAMO-LBPRGKRZSA-N
MW388.45 g/mol
LogP0.86
Rot. Bonds4

About 2-amino-9-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]-1H-purin-6-one

2-amino-9-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]-1H-purin-6-one (PubChem CID 139726526) has the molecular formula C17H20N6O3S and a molecular weight of 388.45 g/mol. Its IUPAC name is 2-amino-9-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]-1H-purin-6-one
PubChem CID139726526
Molecular FormulaC17H20N6O3S
Molecular Weight388.45 g/mol
Exact Mass388.13
IUPAC Name2-amino-9-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]-1H-purin-6-one
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H]2Cn2cnc3c(=O)[nH]c(N)nc32)cc1
InChIInChI=1S/C17H20N6O3S/c1-11-4-6-13(7-5-11)27(25,26)23-8-2-3-12(23)9-22-10-19-14-15(22)20-17(18)21-16(14)24/h4-7,10,12H,2-3,8-9H2,1H3,(H3,18,20,21,24)/t12-/m0/s1
InChIKeyURSZRBUMLKGAMO-LBPRGKRZSA-N
XLogP0.86
TPSA126.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

6-chloro-9-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]purin-2-amine
CID 139726529
4-amino-1-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]pyrimidin-2-one
CID 139749526
disodium;2-amino-9-[[(2S)-1-(2-phosphonatoethyl)pyrrolidin-2-yl]methyl]-1H-purin-6-one
CID 164625533
2-[(2S)-2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]pyrrolidin-1-yl]ethylphosphonic acid
CID 164625534
2-amino-9-[(2,2-dimethylcyclopropyl)methyl]-1H-purin-6-one
CID 174463450
2-amino-9-ethyl-1H-purin-6-one
CID 135415584
2-amino-9-[[3-(hydroxymethyl)cyclopentyl]methyl]-1H-purin-6-one
CID 135426586
(2S)-1-(4-methylphenyl)sulfonyl-2-[2-[2-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]ethoxymethoxy]ethyl]pyrrolidine
CID 171349964
(2R)-2-butyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 101030218
[2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]cyclohexyl]methyl propanoate
CID 135992578
ethyl (2S)-2-[[2-[(2S)-2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]pyrrolidin-1-yl]ethyl-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate
CID 164628463
2-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]ethyl 4-methylbenzenesulfonate
CID 59042580

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]-1H-purin-6-one (CID 139726526) is 2-amino-9-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]-1H-purin-6-one is Cc1ccc(S(=O)(=O)N2CCC[C@H]2Cn2cnc3c(=O)[nH]c(N)nc32)cc1.
What is the InChIKey of 2-amino-9-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]-1H-purin-6-one?
The InChIKey is URSZRBUMLKGAMO-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H20N6O3S/c1-11-4-6-13(7-5-11)27(25,26)23-8-2-3-12(23)9-22-10-19-14-15(22)20-17(18)21-16(14)24/h4-7,10,12H,2-3,8-9H2,1H3,(H3,18,20,21,24)/t12-/m0/s1.
What are the key properties of 2-amino-9-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]-1H-purin-6-one?
2-amino-9-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]-1H-purin-6-one has a molecular weight of 388.45 g/mol, XLogP of 0.86, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]-1H-purin-6-one is sourced from PubChem (CID 139726526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).