2-[9-(6-imino-7H-purin-3-yl)nonanoyl]cyclohexan-1-one

C20H29N5O2 — CID 137176205

IUPAC2-[9-(6-imino-7H-purin-3-yl)nonanoyl]cyclohexan-1-one
SMILES[H]/N=c1\ncn(CCCCCCCCC(=O)C2CCCCC2=O)c2nc[nH]c12
InChIInChI=1S/C20H29N5O2/c21-19-18-20(23-13-22-18)25(14-24-19)12-8-4-2-1-3-5-10-16(26)15-9-6-7-11-17(15)27/h13-15,21H,1-12H2,(H,22,23)/b21-19-
InChIKeyMTTITABSOBSGAH-VZCXRCSSSA-N
MW371.49 g/mol
LogP3.30
Rot. Bonds10

About 2-[9-(6-imino-7H-purin-3-yl)nonanoyl]cyclohexan-1-one

2-[9-(6-imino-7H-purin-3-yl)nonanoyl]cyclohexan-1-one (PubChem CID 137176205) has the molecular formula C20H29N5O2 and a molecular weight of 371.49 g/mol. Its IUPAC name is 2-[9-(6-imino-7H-purin-3-yl)nonanoyl]cyclohexan-1-one.

Molecular Properties

Compound Name2-[9-(6-imino-7H-purin-3-yl)nonanoyl]cyclohexan-1-one
PubChem CID137176205
Molecular FormulaC20H29N5O2
Molecular Weight371.49 g/mol
Exact Mass371.23
IUPAC Name2-[9-(6-imino-7H-purin-3-yl)nonanoyl]cyclohexan-1-one
SMILES[H]/N=c1\ncn(CCCCCCCCC(=O)C2CCCCC2=O)c2nc[nH]c12
InChIInChI=1S/C20H29N5O2/c21-19-18-20(23-13-22-18)25(14-24-19)12-8-4-2-1-3-5-10-16(26)15-9-6-7-11-17(15)27/h13-15,21H,1-12H2,(H,22,23)/b21-19-
InChIKeyMTTITABSOBSGAH-VZCXRCSSSA-N
XLogP3.30
TPSA104.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.49
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[9-(6-imino-7H-purin-3-yl)nonanoyl]cyclohexan-1-one?
The IUPAC name of 2-[9-(6-imino-7H-purin-3-yl)nonanoyl]cyclohexan-1-one (CID 137176205) is 2-[9-(6-imino-7H-purin-3-yl)nonanoyl]cyclohexan-1-one.
What is the SMILES notation for 2-[9-(6-imino-7H-purin-3-yl)nonanoyl]cyclohexan-1-one?
The canonical SMILES for 2-[9-(6-imino-7H-purin-3-yl)nonanoyl]cyclohexan-1-one is [H]/N=c1\ncn(CCCCCCCCC(=O)C2CCCCC2=O)c2nc[nH]c12.
What is the InChIKey of 2-[9-(6-imino-7H-purin-3-yl)nonanoyl]cyclohexan-1-one?
The InChIKey is MTTITABSOBSGAH-VZCXRCSSSA-N. The full InChI is InChI=1S/C20H29N5O2/c21-19-18-20(23-13-22-18)25(14-24-19)12-8-4-2-1-3-5-10-16(26)15-9-6-7-11-17(15)27/h13-15,21H,1-12H2,(H,22,23)/b21-19-.
What are the key properties of 2-[9-(6-imino-7H-purin-3-yl)nonanoyl]cyclohexan-1-one?
2-[9-(6-imino-7H-purin-3-yl)nonanoyl]cyclohexan-1-one has a molecular weight of 371.49 g/mol, XLogP of 3.30, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-(6-imino-7H-purin-3-yl)nonanoyl]cyclohexan-1-one is sourced from PubChem (CID 137176205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).