1',3'-dimethylspiro[cyclohexane-1,8'-purine]-2',6'-dione

C12H16N4O2 — CID 619179

IUPAC1',3'-dimethylspiro[cyclohexane-1,8'-purine]-2',6'-dione
SMILESCn1c(=O)c2c(n(C)c1=O)=NC1(CCCCC1)N=2
InChIInChI=1S/C12H16N4O2/c1-15-9-8(10(17)16(2)11(15)18)13-12(14-9)6-4-3-5-7-12/h3-7H2,1-2H3
InChIKeyTWIOWKHTTGCXPK-UHFFFAOYSA-N
MW248.29 g/mol
LogP-1.00
Rot. Bonds

About 1',3'-dimethylspiro[cyclohexane-1,8'-purine]-2',6'-dione

1',3'-dimethylspiro[cyclohexane-1,8'-purine]-2',6'-dione (PubChem CID 619179) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is 1',3'-dimethylspiro[cyclohexane-1,8'-purine]-2',6'-dione.

Molecular Properties

Compound Name1',3'-dimethylspiro[cyclohexane-1,8'-purine]-2',6'-dione
PubChem CID619179
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC Name1',3'-dimethylspiro[cyclohexane-1,8'-purine]-2',6'-dione
SMILESCn1c(=O)c2c(n(C)c1=O)=NC1(CCCCC1)N=2
InChIInChI=1S/C12H16N4O2/c1-15-9-8(10(17)16(2)11(15)18)13-12(14-9)6-4-3-5-7-12/h3-7H2,1-2H3
InChIKeyTWIOWKHTTGCXPK-UHFFFAOYSA-N
XLogP-1.00
TPSA68.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 5-1.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1',3'-dimethylspiro[cyclohexane-1,8'-purine]-2',6'-dione?
The IUPAC name of 1',3'-dimethylspiro[cyclohexane-1,8'-purine]-2',6'-dione (CID 619179) is 1',3'-dimethylspiro[cyclohexane-1,8'-purine]-2',6'-dione.
What is the SMILES notation for 1',3'-dimethylspiro[cyclohexane-1,8'-purine]-2',6'-dione?
The canonical SMILES for 1',3'-dimethylspiro[cyclohexane-1,8'-purine]-2',6'-dione is Cn1c(=O)c2c(n(C)c1=O)=NC1(CCCCC1)N=2.
What is the InChIKey of 1',3'-dimethylspiro[cyclohexane-1,8'-purine]-2',6'-dione?
The InChIKey is TWIOWKHTTGCXPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2/c1-15-9-8(10(17)16(2)11(15)18)13-12(14-9)6-4-3-5-7-12/h3-7H2,1-2H3.
What are the key properties of 1',3'-dimethylspiro[cyclohexane-1,8'-purine]-2',6'-dione?
1',3'-dimethylspiro[cyclohexane-1,8'-purine]-2',6'-dione has a molecular weight of 248.29 g/mol, XLogP of -1.00, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1',3'-dimethylspiro[cyclohexane-1,8'-purine]-2',6'-dione is sourced from PubChem (CID 619179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).