6-(2,8-diamino-6-oxo-1H-purin-9-yl)hexanoic acid

C11H16N6O3 — CID 135453934

IUPAC6-(2,8-diamino-6-oxo-1H-purin-9-yl)hexanoic acid
SMILESNc1nc2c(nc(N)n2CCCCCC(=O)O)c(=O)[nH]1
InChIInChI=1S/C11H16N6O3/c12-10-15-8-7(9(20)16-10)14-11(13)17(8)5-3-1-2-4-6(18)19/h1-5H2,(H2,13,14)(H,18,19)(H3,12,15,16,20)
InChIKeyPBVBVXPCRZXJMQ-UHFFFAOYSA-N
MW280.29 g/mol
LogP-0.07
Rot. Bonds6

About 6-(2,8-diamino-6-oxo-1H-purin-9-yl)hexanoic acid

6-(2,8-diamino-6-oxo-1H-purin-9-yl)hexanoic acid (PubChem CID 135453934) has the molecular formula C11H16N6O3 and a molecular weight of 280.29 g/mol. Its IUPAC name is 6-(2,8-diamino-6-oxo-1H-purin-9-yl)hexanoic acid.

Molecular Properties

Compound Name6-(2,8-diamino-6-oxo-1H-purin-9-yl)hexanoic acid
PubChem CID135453934
Molecular FormulaC11H16N6O3
Molecular Weight280.29 g/mol
Exact Mass280.13
IUPAC Name6-(2,8-diamino-6-oxo-1H-purin-9-yl)hexanoic acid
SMILESNc1nc2c(nc(N)n2CCCCCC(=O)O)c(=O)[nH]1
InChIInChI=1S/C11H16N6O3/c12-10-15-8-7(9(20)16-10)14-11(13)17(8)5-3-1-2-4-6(18)19/h1-5H2,(H2,13,14)(H,18,19)(H3,12,15,16,20)
InChIKeyPBVBVXPCRZXJMQ-UHFFFAOYSA-N
XLogP-0.07
TPSA152.91 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.29
LogP ≤ 5-0.07
H-Bond Donors ≤ 54
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 6-(2,8-diamino-6-oxo-1H-purin-9-yl)hexanoic acid?
The IUPAC name of 6-(2,8-diamino-6-oxo-1H-purin-9-yl)hexanoic acid (CID 135453934) is 6-(2,8-diamino-6-oxo-1H-purin-9-yl)hexanoic acid.
What is the SMILES notation for 6-(2,8-diamino-6-oxo-1H-purin-9-yl)hexanoic acid?
The canonical SMILES for 6-(2,8-diamino-6-oxo-1H-purin-9-yl)hexanoic acid is Nc1nc2c(nc(N)n2CCCCCC(=O)O)c(=O)[nH]1.
What is the InChIKey of 6-(2,8-diamino-6-oxo-1H-purin-9-yl)hexanoic acid?
The InChIKey is PBVBVXPCRZXJMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N6O3/c12-10-15-8-7(9(20)16-10)14-11(13)17(8)5-3-1-2-4-6(18)19/h1-5H2,(H2,13,14)(H,18,19)(H3,12,15,16,20).
What are the key properties of 6-(2,8-diamino-6-oxo-1H-purin-9-yl)hexanoic acid?
6-(2,8-diamino-6-oxo-1H-purin-9-yl)hexanoic acid has a molecular weight of 280.29 g/mol, XLogP of -0.07, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,8-diamino-6-oxo-1H-purin-9-yl)hexanoic acid is sourced from PubChem (CID 135453934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).