(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-ene-1-carboxylic acid

C14H16N6O2 — CID 56927907

IUPAC(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-ene-1-carboxylic acid
SMILESNc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](C(=O)O)C3)c2n1
InChIInChI=1S/C14H16N6O2/c15-14-18-11(17-8-2-3-8)10-12(19-14)20(6-16-10)9-4-1-7(5-9)13(21)22/h1,4,6-9H,2-3,5H2,(H,21,22)(H3,15,17,18,19)/t7-,9+/m1/s1
InChIKeyOCSMNHMMTKMVCP-APPZFPTMSA-N
MW300.32 g/mol
LogP1.18
Rot. Bonds4

About (1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-ene-1-carboxylic acid

(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-ene-1-carboxylic acid (PubChem CID 56927907) has the molecular formula C14H16N6O2 and a molecular weight of 300.32 g/mol. Its IUPAC name is (1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-ene-1-carboxylic acid
PubChem CID56927907
Molecular FormulaC14H16N6O2
Molecular Weight300.32 g/mol
Exact Mass300.13
IUPAC Name(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-ene-1-carboxylic acid
SMILESNc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](C(=O)O)C3)c2n1
InChIInChI=1S/C14H16N6O2/c15-14-18-11(17-8-2-3-8)10-12(19-14)20(6-16-10)9-4-1-7(5-9)13(21)22/h1,4,6-9H,2-3,5H2,(H,21,22)(H3,15,17,18,19)/t7-,9+/m1/s1
InChIKeyOCSMNHMMTKMVCP-APPZFPTMSA-N
XLogP1.18
TPSA118.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methanol
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CID 5278752

Frequently Asked Questions

What is the IUPAC name of (1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-ene-1-carboxylic acid?
The IUPAC name of (1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-ene-1-carboxylic acid (CID 56927907) is (1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-ene-1-carboxylic acid.
What is the SMILES notation for (1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-ene-1-carboxylic acid?
The canonical SMILES for (1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-ene-1-carboxylic acid is Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](C(=O)O)C3)c2n1.
What is the InChIKey of (1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-ene-1-carboxylic acid?
The InChIKey is OCSMNHMMTKMVCP-APPZFPTMSA-N. The full InChI is InChI=1S/C14H16N6O2/c15-14-18-11(17-8-2-3-8)10-12(19-14)20(6-16-10)9-4-1-7(5-9)13(21)22/h1,4,6-9H,2-3,5H2,(H,21,22)(H3,15,17,18,19)/t7-,9+/m1/s1.
What are the key properties of (1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-ene-1-carboxylic acid?
(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-ene-1-carboxylic acid has a molecular weight of 300.32 g/mol, XLogP of 1.18, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-ene-1-carboxylic acid is sourced from PubChem (CID 56927907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).