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

C16H26N6O2 — CID 53322971

IUPAC2-[6-(2-methylpropylamino)-2-(pentylamino)purin-9-yl]acetic acid
SMILESCCCCCNc1nc(NCC(C)C)c2ncn(CC(=O)O)c2n1
InChIInChI=1S/C16H26N6O2/c1-4-5-6-7-17-16-20-14(18-8-11(2)3)13-15(21-16)22(10-19-13)9-12(23)24/h10-11H,4-9H2,1-3H3,(H,23,24)(H2,17,18,20,21)
InChIKeyCKVZSXQCVRUYBG-UHFFFAOYSA-N
MW334.42 g/mol
LogP2.58
Rot. Bonds10

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

2-[6-(2-methylpropylamino)-2-(pentylamino)purin-9-yl]acetic acid (PubChem CID 53322971) has the molecular formula C16H26N6O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is 2-[6-(2-methylpropylamino)-2-(pentylamino)purin-9-yl]acetic acid.

Molecular Properties

Compound Name2-[6-(2-methylpropylamino)-2-(pentylamino)purin-9-yl]acetic acid
PubChem CID53322971
Molecular FormulaC16H26N6O2
Molecular Weight334.42 g/mol
Exact Mass334.21
IUPAC Name2-[6-(2-methylpropylamino)-2-(pentylamino)purin-9-yl]acetic acid
SMILESCCCCCNc1nc(NCC(C)C)c2ncn(CC(=O)O)c2n1
InChIInChI=1S/C16H26N6O2/c1-4-5-6-7-17-16-20-14(18-8-11(2)3)13-15(21-16)22(10-19-13)9-12(23)24/h10-11H,4-9H2,1-3H3,(H,23,24)(H2,17,18,20,21)
InChIKeyCKVZSXQCVRUYBG-UHFFFAOYSA-N
XLogP2.58
TPSA104.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.58
H-Bond Donors ≤ 53
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-(2-methylpropylamino)-2-(pentylamino)purin-9-yl]acetic acid?
The IUPAC name of 2-[6-(2-methylpropylamino)-2-(pentylamino)purin-9-yl]acetic acid (CID 53322971) is 2-[6-(2-methylpropylamino)-2-(pentylamino)purin-9-yl]acetic acid.
What is the SMILES notation for 2-[6-(2-methylpropylamino)-2-(pentylamino)purin-9-yl]acetic acid?
The canonical SMILES for 2-[6-(2-methylpropylamino)-2-(pentylamino)purin-9-yl]acetic acid is CCCCCNc1nc(NCC(C)C)c2ncn(CC(=O)O)c2n1.
What is the InChIKey of 2-[6-(2-methylpropylamino)-2-(pentylamino)purin-9-yl]acetic acid?
The InChIKey is CKVZSXQCVRUYBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N6O2/c1-4-5-6-7-17-16-20-14(18-8-11(2)3)13-15(21-16)22(10-19-13)9-12(23)24/h10-11H,4-9H2,1-3H3,(H,23,24)(H2,17,18,20,21).
What are the key properties of 2-[6-(2-methylpropylamino)-2-(pentylamino)purin-9-yl]acetic acid?
2-[6-(2-methylpropylamino)-2-(pentylamino)purin-9-yl]acetic acid has a molecular weight of 334.42 g/mol, XLogP of 2.58, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2-methylpropylamino)-2-(pentylamino)purin-9-yl]acetic acid is sourced from PubChem (CID 53322971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).