1',3'-dimethyl-7'-oxidospiro[cyclohexane-1,8'-purin-7-ium]-2',6'-dione

C12H16N4O3 — CID 5173892

IUPAC1',3'-dimethyl-7'-oxidospiro[cyclohexane-1,8'-purin-7-ium]-2',6'-dione
SMILESCn1c(=O)c2c(n(C)c1=O)=NC1(CCCCC1)[N+]=2[O-]
InChIInChI=1S/C12H16N4O3/c1-14-9-8(10(17)15(2)11(14)18)16(19)12(13-9)6-4-3-5-7-12/h3-7H2,1-2H3
InChIKeyOCLBXSLANCGXPP-UHFFFAOYSA-N
MW264.28 g/mol
LogP-1.63
Rot. Bonds

About 1',3'-dimethyl-7'-oxidospiro[cyclohexane-1,8'-purin-7-ium]-2',6'-dione

1',3'-dimethyl-7'-oxidospiro[cyclohexane-1,8'-purin-7-ium]-2',6'-dione (PubChem CID 5173892) has the molecular formula C12H16N4O3 and a molecular weight of 264.28 g/mol. Its IUPAC name is 1',3'-dimethyl-7'-oxidospiro[cyclohexane-1,8'-purin-7-ium]-2',6'-dione.

Molecular Properties

Compound Name1',3'-dimethyl-7'-oxidospiro[cyclohexane-1,8'-purin-7-ium]-2',6'-dione
PubChem CID5173892
Molecular FormulaC12H16N4O3
Molecular Weight264.28 g/mol
Exact Mass264.12
IUPAC Name1',3'-dimethyl-7'-oxidospiro[cyclohexane-1,8'-purin-7-ium]-2',6'-dione
SMILESCn1c(=O)c2c(n(C)c1=O)=NC1(CCCCC1)[N+]=2[O-]
InChIInChI=1S/C12H16N4O3/c1-14-9-8(10(17)15(2)11(14)18)16(19)12(13-9)6-4-3-5-7-12/h3-7H2,1-2H3
InChIKeyOCLBXSLANCGXPP-UHFFFAOYSA-N
XLogP-1.63
TPSA82.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 5-1.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1',3'-dimethyl-7'-oxidospiro[cyclohexane-1,8'-purin-7-ium]-2',6'-dione?
The IUPAC name of 1',3'-dimethyl-7'-oxidospiro[cyclohexane-1,8'-purin-7-ium]-2',6'-dione (CID 5173892) is 1',3'-dimethyl-7'-oxidospiro[cyclohexane-1,8'-purin-7-ium]-2',6'-dione.
What is the SMILES notation for 1',3'-dimethyl-7'-oxidospiro[cyclohexane-1,8'-purin-7-ium]-2',6'-dione?
The canonical SMILES for 1',3'-dimethyl-7'-oxidospiro[cyclohexane-1,8'-purin-7-ium]-2',6'-dione is Cn1c(=O)c2c(n(C)c1=O)=NC1(CCCCC1)[N+]=2[O-].
What is the InChIKey of 1',3'-dimethyl-7'-oxidospiro[cyclohexane-1,8'-purin-7-ium]-2',6'-dione?
The InChIKey is OCLBXSLANCGXPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3/c1-14-9-8(10(17)15(2)11(14)18)16(19)12(13-9)6-4-3-5-7-12/h3-7H2,1-2H3.
What are the key properties of 1',3'-dimethyl-7'-oxidospiro[cyclohexane-1,8'-purin-7-ium]-2',6'-dione?
1',3'-dimethyl-7'-oxidospiro[cyclohexane-1,8'-purin-7-ium]-2',6'-dione has a molecular weight of 264.28 g/mol, XLogP of -1.63, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1',3'-dimethyl-7'-oxidospiro[cyclohexane-1,8'-purin-7-ium]-2',6'-dione is sourced from PubChem (CID 5173892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).