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

C18H25N5O3 — CID 137211616

IUPAC2-amino-7-[7-oxo-7-(2-oxocyclohexyl)heptyl]-1H-purin-6-one
SMILESNc1nc2ncn(CCCCCCC(=O)C3CCCCC3=O)c2c(=O)[nH]1
InChIInChI=1S/C18H25N5O3/c19-18-21-16-15(17(26)22-18)23(11-20-16)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)
InChIKeyDKDVHIJOVZFDIQ-UHFFFAOYSA-N
MW359.43 g/mol
LogP1.98
Rot. Bonds8

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

2-amino-7-[7-oxo-7-(2-oxocyclohexyl)heptyl]-1H-purin-6-one (PubChem CID 137211616) has the molecular formula C18H25N5O3 and a molecular weight of 359.43 g/mol. Its IUPAC name is 2-amino-7-[7-oxo-7-(2-oxocyclohexyl)heptyl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-7-[7-oxo-7-(2-oxocyclohexyl)heptyl]-1H-purin-6-one
PubChem CID137211616
Molecular FormulaC18H25N5O3
Molecular Weight359.43 g/mol
Exact Mass359.20
IUPAC Name2-amino-7-[7-oxo-7-(2-oxocyclohexyl)heptyl]-1H-purin-6-one
SMILESNc1nc2ncn(CCCCCCC(=O)C3CCCCC3=O)c2c(=O)[nH]1
InChIInChI=1S/C18H25N5O3/c19-18-21-16-15(17(26)22-18)23(11-20-16)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)
InChIKeyDKDVHIJOVZFDIQ-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-9-[7-oxo-7-(2-oxocyclohexyl)heptyl]-1H-purin-6-one
CID 137211637
[6-(2-amino-6-oxo-1H-purin-7-yl)hexyl-hydroxyphosphoryl]methylphosphonic acid
CID 135503760
2-[9-(6-imino-7H-purin-3-yl)nonanoyl]cyclohexan-1-one
CID 137176205
1,6-bis(2-oxocyclohexyl)hexane-1,6-dione
CID 154092902
methyl 2-(2-amino-6-oxo-1H-purin-7-yl)acetate
CID 136707556
2-(2-amino-6-oxo-1H-purin-7-yl)ethoxymethylphosphonic acid
CID 135542239
2-amino-7-[2-(1,3-dihydroxypropan-2-ylamino)ethyl]-1H-purin-6-one
CID 135488878
methyl (2R)-2-amino-3-[2-(2-amino-6-oxo-1H-purin-7-yl)ethylsulfanyl]propanoate
CID 135743909
2-amino-7-hydroxy-1H-purin-6-one;hydrobromide
CID 135666783
2-amino-7-[(4-fluorophenyl)methyl]-1H-purin-6-one
CID 135405774
(2R)-2-acetamido-3-[2-(2-amino-6-oxo-1H-purin-7-yl)ethylsulfanyl]propanoic acid
CID 135526601

Frequently Asked Questions

What is the IUPAC name of 2-amino-7-[7-oxo-7-(2-oxocyclohexyl)heptyl]-1H-purin-6-one?
The IUPAC name of 2-amino-7-[7-oxo-7-(2-oxocyclohexyl)heptyl]-1H-purin-6-one (CID 137211616) is 2-amino-7-[7-oxo-7-(2-oxocyclohexyl)heptyl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-7-[7-oxo-7-(2-oxocyclohexyl)heptyl]-1H-purin-6-one?
The canonical SMILES for 2-amino-7-[7-oxo-7-(2-oxocyclohexyl)heptyl]-1H-purin-6-one is Nc1nc2ncn(CCCCCCC(=O)C3CCCCC3=O)c2c(=O)[nH]1.
What is the InChIKey of 2-amino-7-[7-oxo-7-(2-oxocyclohexyl)heptyl]-1H-purin-6-one?
The InChIKey is DKDVHIJOVZFDIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O3/c19-18-21-16-15(17(26)22-18)23(11-20-16)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-7-[7-oxo-7-(2-oxocyclohexyl)heptyl]-1H-purin-6-one?
2-amino-7-[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-7-[7-oxo-7-(2-oxocyclohexyl)heptyl]-1H-purin-6-one is sourced from PubChem (CID 137211616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).