2-[6-[ethyl(methyl)amino]-2-(pentylamino)purin-9-yl]acetic acid

C15H24N6O2 — CID 53324421

IUPAC2-[6-[ethyl(methyl)amino]-2-(pentylamino)purin-9-yl]acetic acid
SMILESCCCCCNc1nc(N(C)CC)c2ncn(CC(=O)O)c2n1
InChIInChI=1S/C15H24N6O2/c1-4-6-7-8-16-15-18-13(20(3)5-2)12-14(19-15)21(10-17-12)9-11(22)23/h10H,4-9H2,1-3H3,(H,22,23)(H,16,18,19)
InChIKeyHCVZDCXXDOXURI-UHFFFAOYSA-N
MW320.40 g/mol
LogP1.97
Rot. Bonds9

About 2-[6-[ethyl(methyl)amino]-2-(pentylamino)purin-9-yl]acetic acid

2-[6-[ethyl(methyl)amino]-2-(pentylamino)purin-9-yl]acetic acid (PubChem CID 53324421) has the molecular formula C15H24N6O2 and a molecular weight of 320.40 g/mol. Its IUPAC name is 2-[6-[ethyl(methyl)amino]-2-(pentylamino)purin-9-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[ethyl(methyl)amino]-2-(pentylamino)purin-9-yl]acetic acid
PubChem CID53324421
Molecular FormulaC15H24N6O2
Molecular Weight320.40 g/mol
Exact Mass320.20
IUPAC Name2-[6-[ethyl(methyl)amino]-2-(pentylamino)purin-9-yl]acetic acid
SMILESCCCCCNc1nc(N(C)CC)c2ncn(CC(=O)O)c2n1
InChIInChI=1S/C15H24N6O2/c1-4-6-7-8-16-15-18-13(20(3)5-2)12-14(19-15)21(10-17-12)9-11(22)23/h10H,4-9H2,1-3H3,(H,22,23)(H,16,18,19)
InChIKeyHCVZDCXXDOXURI-UHFFFAOYSA-N
XLogP1.97
TPSA96.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.40
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[ethyl(methyl)amino]-2-(pentylamino)purin-9-yl]acetic acid?
The IUPAC name of 2-[6-[ethyl(methyl)amino]-2-(pentylamino)purin-9-yl]acetic acid (CID 53324421) is 2-[6-[ethyl(methyl)amino]-2-(pentylamino)purin-9-yl]acetic acid.
What is the SMILES notation for 2-[6-[ethyl(methyl)amino]-2-(pentylamino)purin-9-yl]acetic acid?
The canonical SMILES for 2-[6-[ethyl(methyl)amino]-2-(pentylamino)purin-9-yl]acetic acid is CCCCCNc1nc(N(C)CC)c2ncn(CC(=O)O)c2n1.
What is the InChIKey of 2-[6-[ethyl(methyl)amino]-2-(pentylamino)purin-9-yl]acetic acid?
The InChIKey is HCVZDCXXDOXURI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N6O2/c1-4-6-7-8-16-15-18-13(20(3)5-2)12-14(19-15)21(10-17-12)9-11(22)23/h10H,4-9H2,1-3H3,(H,22,23)(H,16,18,19).
What are the key properties of 2-[6-[ethyl(methyl)amino]-2-(pentylamino)purin-9-yl]acetic acid?
2-[6-[ethyl(methyl)amino]-2-(pentylamino)purin-9-yl]acetic acid has a molecular weight of 320.40 g/mol, XLogP of 1.97, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[ethyl(methyl)amino]-2-(pentylamino)purin-9-yl]acetic acid is sourced from PubChem (CID 53324421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).