2-[2-(pentylamino)-6-(prop-2-enylamino)purin-9-yl]acetic acid

C15H22N6O2 — CID 53324422

IUPAC2-[2-(pentylamino)-6-(prop-2-enylamino)purin-9-yl]acetic acid
SMILESC=CCNc1nc(NCCCCC)nc2c1ncn2CC(=O)O
InChIInChI=1S/C15H22N6O2/c1-3-5-6-8-17-15-19-13(16-7-4-2)12-14(20-15)21(10-18-12)9-11(22)23/h4,10H,2-3,5-9H2,1H3,(H,22,23)(H2,16,17,19,20)
InChIKeyBWPMOIZYNAGRGQ-UHFFFAOYSA-N
MW318.38 g/mol
LogP2.11
Rot. Bonds10

About 2-[2-(pentylamino)-6-(prop-2-enylamino)purin-9-yl]acetic acid

2-[2-(pentylamino)-6-(prop-2-enylamino)purin-9-yl]acetic acid (PubChem CID 53324422) has the molecular formula C15H22N6O2 and a molecular weight of 318.38 g/mol. Its IUPAC name is 2-[2-(pentylamino)-6-(prop-2-enylamino)purin-9-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(pentylamino)-6-(prop-2-enylamino)purin-9-yl]acetic acid
PubChem CID53324422
Molecular FormulaC15H22N6O2
Molecular Weight318.38 g/mol
Exact Mass318.18
IUPAC Name2-[2-(pentylamino)-6-(prop-2-enylamino)purin-9-yl]acetic acid
SMILESC=CCNc1nc(NCCCCC)nc2c1ncn2CC(=O)O
InChIInChI=1S/C15H22N6O2/c1-3-5-6-8-17-15-19-13(16-7-4-2)12-14(20-15)21(10-18-12)9-11(22)23/h4,10H,2-3,5-9H2,1H3,(H,22,23)(H2,16,17,19,20)
InChIKeyBWPMOIZYNAGRGQ-UHFFFAOYSA-N
XLogP2.11
TPSA104.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(pentylamino)-6-(prop-2-enylamino)purin-9-yl]acetic acid?
The IUPAC name of 2-[2-(pentylamino)-6-(prop-2-enylamino)purin-9-yl]acetic acid (CID 53324422) is 2-[2-(pentylamino)-6-(prop-2-enylamino)purin-9-yl]acetic acid.
What is the SMILES notation for 2-[2-(pentylamino)-6-(prop-2-enylamino)purin-9-yl]acetic acid?
The canonical SMILES for 2-[2-(pentylamino)-6-(prop-2-enylamino)purin-9-yl]acetic acid is C=CCNc1nc(NCCCCC)nc2c1ncn2CC(=O)O.
What is the InChIKey of 2-[2-(pentylamino)-6-(prop-2-enylamino)purin-9-yl]acetic acid?
The InChIKey is BWPMOIZYNAGRGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N6O2/c1-3-5-6-8-17-15-19-13(16-7-4-2)12-14(20-15)21(10-18-12)9-11(22)23/h4,10H,2-3,5-9H2,1H3,(H,22,23)(H2,16,17,19,20).
What are the key properties of 2-[2-(pentylamino)-6-(prop-2-enylamino)purin-9-yl]acetic acid?
2-[2-(pentylamino)-6-(prop-2-enylamino)purin-9-yl]acetic acid has a molecular weight of 318.38 g/mol, XLogP of 2.11, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(pentylamino)-6-(prop-2-enylamino)purin-9-yl]acetic acid is sourced from PubChem (CID 53324422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).