2-amino-7-[9-oxo-9-(2-oxocyclohexyl)nonyl]-1H-purin-6-one

C20H29N5O3 — CID 137176217

IUPAC2-amino-7-[9-oxo-9-(2-oxocyclohexyl)nonyl]-1H-purin-6-one
SMILESNc1nc2ncn(CCCCCCCCC(=O)C3CCCCC3=O)c2c(=O)[nH]1
InChIInChI=1S/C20H29N5O3/c21-20-23-18-17(19(28)24-20)25(13-22-18)12-8-4-2-1-3-5-10-15(26)14-9-6-7-11-16(14)27/h13-14H,1-12H2,(H3,21,23,24,28)
InChIKeyIWIZWZGJECFMLF-UHFFFAOYSA-N
MW387.48 g/mol
LogP2.76
Rot. Bonds10

About 2-amino-7-[9-oxo-9-(2-oxocyclohexyl)nonyl]-1H-purin-6-one

2-amino-7-[9-oxo-9-(2-oxocyclohexyl)nonyl]-1H-purin-6-one (PubChem CID 137176217) has the molecular formula C20H29N5O3 and a molecular weight of 387.48 g/mol. Its IUPAC name is 2-amino-7-[9-oxo-9-(2-oxocyclohexyl)nonyl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-7-[9-oxo-9-(2-oxocyclohexyl)nonyl]-1H-purin-6-one
PubChem CID137176217
Molecular FormulaC20H29N5O3
Molecular Weight387.48 g/mol
Exact Mass387.23
IUPAC Name2-amino-7-[9-oxo-9-(2-oxocyclohexyl)nonyl]-1H-purin-6-one
SMILESNc1nc2ncn(CCCCCCCCC(=O)C3CCCCC3=O)c2c(=O)[nH]1
InChIInChI=1S/C20H29N5O3/c21-20-23-18-17(19(28)24-20)25(13-22-18)12-8-4-2-1-3-5-10-15(26)14-9-6-7-11-16(14)27/h13-14H,1-12H2,(H3,21,23,24,28)
InChIKeyIWIZWZGJECFMLF-UHFFFAOYSA-N
XLogP2.76
TPSA123.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-7-[9-oxo-9-(2-oxocyclohexyl)nonyl]-1H-purin-6-one?
The IUPAC name of 2-amino-7-[9-oxo-9-(2-oxocyclohexyl)nonyl]-1H-purin-6-one (CID 137176217) is 2-amino-7-[9-oxo-9-(2-oxocyclohexyl)nonyl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-7-[9-oxo-9-(2-oxocyclohexyl)nonyl]-1H-purin-6-one?
The canonical SMILES for 2-amino-7-[9-oxo-9-(2-oxocyclohexyl)nonyl]-1H-purin-6-one is Nc1nc2ncn(CCCCCCCCC(=O)C3CCCCC3=O)c2c(=O)[nH]1.
What is the InChIKey of 2-amino-7-[9-oxo-9-(2-oxocyclohexyl)nonyl]-1H-purin-6-one?
The InChIKey is IWIZWZGJECFMLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O3/c21-20-23-18-17(19(28)24-20)25(13-22-18)12-8-4-2-1-3-5-10-15(26)14-9-6-7-11-16(14)27/h13-14H,1-12H2,(H3,21,23,24,28).
What are the key properties of 2-amino-7-[9-oxo-9-(2-oxocyclohexyl)nonyl]-1H-purin-6-one?
2-amino-7-[9-oxo-9-(2-oxocyclohexyl)nonyl]-1H-purin-6-one has a molecular weight of 387.48 g/mol, XLogP of 2.76, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-[9-oxo-9-(2-oxocyclohexyl)nonyl]-1H-purin-6-one is sourced from PubChem (CID 137176217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).