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

C18H25N5O3 — CID 137211637

IUPAC2-amino-9-[7-oxo-7-(2-oxocyclohexyl)heptyl]-1H-purin-6-one
SMILESNc1nc2c(ncn2CCCCCCC(=O)C2CCCCC2=O)c(=O)[nH]1
InChIInChI=1S/C18H25N5O3/c19-18-21-16-15(17(26)22-18)20-11-23(16)10-6-2-1-3-8-13(24)12-7-4-5-9-14(12)25/h11-12H,1-10H2,(H3,19,21,22,26)
InChIKeyGTTYGHBDZDIVQZ-UHFFFAOYSA-N
MW359.43 g/mol
LogP1.98
Rot. Bonds8

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

2-amino-9-[7-oxo-7-(2-oxocyclohexyl)heptyl]-1H-purin-6-one (PubChem CID 137211637) has the molecular formula C18H25N5O3 and a molecular weight of 359.43 g/mol. Its IUPAC name is 2-amino-9-[7-oxo-7-(2-oxocyclohexyl)heptyl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[7-oxo-7-(2-oxocyclohexyl)heptyl]-1H-purin-6-one
PubChem CID137211637
Molecular FormulaC18H25N5O3
Molecular Weight359.43 g/mol
Exact Mass359.20
IUPAC Name2-amino-9-[7-oxo-7-(2-oxocyclohexyl)heptyl]-1H-purin-6-one
SMILESNc1nc2c(ncn2CCCCCCC(=O)C2CCCCC2=O)c(=O)[nH]1
InChIInChI=1S/C18H25N5O3/c19-18-21-16-15(17(26)22-18)20-11-23(16)10-6-2-1-3-8-13(24)12-7-4-5-9-14(12)25/h11-12H,1-10H2,(H3,19,21,22,26)
InChIKeyGTTYGHBDZDIVQZ-UHFFFAOYSA-N
XLogP1.98
TPSA123.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 51.98
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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Related Compounds

2-amino-7-[9-oxo-9-(2-oxocyclohexyl)nonyl]-1H-purin-6-one
CID 137176217
2-amino-7-[7-oxo-7-(2-oxocyclohexyl)heptyl]-1H-purin-6-one
CID 137211616
2-amino-9-(6-hydroxyhexyl)-1H-purin-6-one
CID 135415593
2-amino-9-octyl-1H-purin-6-one
CID 135415590
2-[9-(6-imino-7H-purin-3-yl)nonanoyl]cyclohexan-1-one
CID 137176205
4-(2-amino-6-oxo-1H-purin-9-yl)butylphosphonic acid
CID 135972449
2-amino-9-[12-(2-amino-6-oxo-1H-purin-9-yl)dodeca-5,7-diynyl]-1H-purin-6-one
CID 136682581
2-amino-9-[(5R)-5,6-dihydroxyhexyl]-1H-purin-6-one
CID 136756758
2-amino-9-[5-(methylsulfonimidoyl)pentyl]-1H-purin-6-one
CID 135432866
2-amino-9-[[(2S)-2-(hydroxymethyl)cyclohexyl]methyl]-1H-purin-6-one
CID 135625260
2-amino-9-(2-aminoethyl)-1H-purin-6-one;hydrochloride
CID 162422020
2-amino-9-(2-hydroxyethyl)-1H-purin-6-one;ethane;methanol
CID 153365638

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[7-oxo-7-(2-oxocyclohexyl)heptyl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[7-oxo-7-(2-oxocyclohexyl)heptyl]-1H-purin-6-one (CID 137211637) is 2-amino-9-[7-oxo-7-(2-oxocyclohexyl)heptyl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[7-oxo-7-(2-oxocyclohexyl)heptyl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[7-oxo-7-(2-oxocyclohexyl)heptyl]-1H-purin-6-one is Nc1nc2c(ncn2CCCCCCC(=O)C2CCCCC2=O)c(=O)[nH]1.
What is the InChIKey of 2-amino-9-[7-oxo-7-(2-oxocyclohexyl)heptyl]-1H-purin-6-one?
The InChIKey is GTTYGHBDZDIVQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O3/c19-18-21-16-15(17(26)22-18)20-11-23(16)10-6-2-1-3-8-13(24)12-7-4-5-9-14(12)25/h11-12H,1-10H2,(H3,19,21,22,26).
What are the key properties of 2-amino-9-[7-oxo-7-(2-oxocyclohexyl)heptyl]-1H-purin-6-one?
2-amino-9-[7-oxo-7-(2-oxocyclohexyl)heptyl]-1H-purin-6-one has a molecular weight of 359.43 g/mol, XLogP of 1.98, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[7-oxo-7-(2-oxocyclohexyl)heptyl]-1H-purin-6-one is sourced from PubChem (CID 137211637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).