1-(methylamino)-3-(7H-purin-6-ylsulfanyl)cyclopentane-1-carboxylic acid

C12H15N5O2S — CID 79653954

IUPAC1-(methylamino)-3-(7H-purin-6-ylsulfanyl)cyclopentane-1-carboxylic acid
SMILESCNC1(C(=O)O)CCC(Sc2ncnc3nc[nH]c23)C1
InChIInChI=1S/C12H15N5O2S/c1-13-12(11(18)19)3-2-7(4-12)20-10-8-9(15-5-14-8)16-6-17-10/h5-7,13H,2-4H2,1H3,(H,18,19)(H,14,15,16,17)
InChIKeyGZXDMLIKSYSXLD-UHFFFAOYSA-N
MW293.35 g/mol
LogP1.04
Rot. Bonds4

About 1-(methylamino)-3-(7H-purin-6-ylsulfanyl)cyclopentane-1-carboxylic acid

1-(methylamino)-3-(7H-purin-6-ylsulfanyl)cyclopentane-1-carboxylic acid (PubChem CID 79653954) has the molecular formula C12H15N5O2S and a molecular weight of 293.35 g/mol. Its IUPAC name is 1-(methylamino)-3-(7H-purin-6-ylsulfanyl)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-(methylamino)-3-(7H-purin-6-ylsulfanyl)cyclopentane-1-carboxylic acid
PubChem CID79653954
Molecular FormulaC12H15N5O2S
Molecular Weight293.35 g/mol
Exact Mass293.09
IUPAC Name1-(methylamino)-3-(7H-purin-6-ylsulfanyl)cyclopentane-1-carboxylic acid
SMILESCNC1(C(=O)O)CCC(Sc2ncnc3nc[nH]c23)C1
InChIInChI=1S/C12H15N5O2S/c1-13-12(11(18)19)3-2-7(4-12)20-10-8-9(15-5-14-8)16-6-17-10/h5-7,13H,2-4H2,1H3,(H,18,19)(H,14,15,16,17)
InChIKeyGZXDMLIKSYSXLD-UHFFFAOYSA-N
XLogP1.04
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

6-piperidin-4-ylsulfanyl-7H-purine
CID 62255046
3-methyl-1-(7H-purin-6-ylamino)cyclohexane-1-carboxylic acid
CID 61292392
2-(7H-purin-6-ylsulfanyl)cyclopentane-1-carboxylic acid
CID 63098084
(2R)-2-(7H-purin-6-ylsulfanyl)propanoic acid
CID 7644851
1-(7H-purin-6-ylamino)cyclohexane-1-carboxylic acid
CID 61290655
N-methyl-3-(7H-purin-6-ylsulfanyl)oxan-4-amine
CID 64633862
2-(cyclopropylamino)-2-methyl-3-(7H-purin-6-ylsulfanyl)propanoic acid
CID 62255768
(2R)-2-(7H-purin-6-ylsulfanyl)propanoate
CID 7644850
2-cyclopropyl-2-(ethylamino)-3-(7H-purin-6-ylsulfanyl)propanoic acid
CID 63920054
1-(methylamino)-3-(1,3-oxazol-2-ylsulfanyl)cyclohexane-1-carboxylic acid
CID 106925068
3-[(3-bromo-2-pyridinyl)sulfanyl]-1-(methylamino)cyclopentane-1-carboxamide
CID 79656899
3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(methylamino)cyclopentane-1-carboxylic acid
CID 79653571

Frequently Asked Questions

What is the IUPAC name of 1-(methylamino)-3-(7H-purin-6-ylsulfanyl)cyclopentane-1-carboxylic acid?
The IUPAC name of 1-(methylamino)-3-(7H-purin-6-ylsulfanyl)cyclopentane-1-carboxylic acid (CID 79653954) is 1-(methylamino)-3-(7H-purin-6-ylsulfanyl)cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-(methylamino)-3-(7H-purin-6-ylsulfanyl)cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-(methylamino)-3-(7H-purin-6-ylsulfanyl)cyclopentane-1-carboxylic acid is CNC1(C(=O)O)CCC(Sc2ncnc3nc[nH]c23)C1.
What is the InChIKey of 1-(methylamino)-3-(7H-purin-6-ylsulfanyl)cyclopentane-1-carboxylic acid?
The InChIKey is GZXDMLIKSYSXLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O2S/c1-13-12(11(18)19)3-2-7(4-12)20-10-8-9(15-5-14-8)16-6-17-10/h5-7,13H,2-4H2,1H3,(H,18,19)(H,14,15,16,17).
What are the key properties of 1-(methylamino)-3-(7H-purin-6-ylsulfanyl)cyclopentane-1-carboxylic acid?
1-(methylamino)-3-(7H-purin-6-ylsulfanyl)cyclopentane-1-carboxylic acid has a molecular weight of 293.35 g/mol, XLogP of 1.04, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methylamino)-3-(7H-purin-6-ylsulfanyl)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 79653954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).