1',3'-dimethylspiro[cyclohexane-1,8'-purin-9-ium]-2',6'-dione

C12H17N4O2+ — CID 6940495

IUPAC1',3'-dimethylspiro[cyclohexane-1,8'-purin-9-ium]-2',6'-dione
SMILESCn1c(=O)c2c(n(C)c1=O)=[NH+]C1(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/p+1
InChIKeyTWIOWKHTTGCXPK-UHFFFAOYSA-O
MW249.29 g/mol
LogP-2.92
Rot. Bonds

About 1',3'-dimethylspiro[cyclohexane-1,8'-purin-9-ium]-2',6'-dione

1',3'-dimethylspiro[cyclohexane-1,8'-purin-9-ium]-2',6'-dione (PubChem CID 6940495) has the molecular formula C12H17N4O2+ and a molecular weight of 249.29 g/mol. Its IUPAC name is 1',3'-dimethylspiro[cyclohexane-1,8'-purin-9-ium]-2',6'-dione.

Molecular Properties

Compound Name1',3'-dimethylspiro[cyclohexane-1,8'-purin-9-ium]-2',6'-dione
PubChem CID6940495
Molecular FormulaC12H17N4O2+
Molecular Weight249.29 g/mol
Exact Mass249.13
IUPAC Name1',3'-dimethylspiro[cyclohexane-1,8'-purin-9-ium]-2',6'-dione
SMILESCn1c(=O)c2c(n(C)c1=O)=[NH+]C1(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/p+1
InChIKeyTWIOWKHTTGCXPK-UHFFFAOYSA-O
XLogP-2.92
TPSA70.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 5-2.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1',3'-dimethylspiro[cyclohexane-1,8'-purine]-2',6'(1'H,3'H)-dione
CID 619179
3-Dodecylpurine-2,6,8-trione
CID 66845169
1-Hexyl-3-methylpurine-2,6,8-trione
CID 69697300
1-(7-aminooctyl)-8,8-dimethyl-3H-purine-2,6-dione
CID 141597060
8,8-dipropyl-3H-purine-2,6-dione
CID 149750842
8-(4-amino-4-piperidin-1-ylbutyl)-8-methyl-3H-purine-2,6-dione
CID 150192833
8,8-dibutyl-3H-purine-2,6-dione
CID 151980833
1',3'-dimethylspiro[cyclohexane-1,8'-purine]-2',6'(1'H,3'H)-dione 7'-oxide
CID 5173892
5',7'-Dimethylspiro[cyclohexane-1,3'-pyrimido[5,4-c][1,2,5]oxadiazin-4-ium]-6',8'-dione
CID 6967415
(1,3-Dimethyl-2,6-dioxopurin-8-ylidene)-(2-methylpropyl)azanium
CID 73328648
Cyclohexyl-(1,3-dimethyl-2,6-dioxopurin-8-ylidene)azanium
CID 75094333
(1,3-Dimethyl-2,6-dioxopurin-8-ylidene)-ethylazanium
CID 78175514

Frequently Asked Questions

What is the IUPAC name of 1',3'-dimethylspiro[cyclohexane-1,8'-purin-9-ium]-2',6'-dione?
The IUPAC name of 1',3'-dimethylspiro[cyclohexane-1,8'-purin-9-ium]-2',6'-dione (CID 6940495) is 1',3'-dimethylspiro[cyclohexane-1,8'-purin-9-ium]-2',6'-dione.
What is the SMILES notation for 1',3'-dimethylspiro[cyclohexane-1,8'-purin-9-ium]-2',6'-dione?
The canonical SMILES for 1',3'-dimethylspiro[cyclohexane-1,8'-purin-9-ium]-2',6'-dione is Cn1c(=O)c2c(n(C)c1=O)=[NH+]C1(CCCCC1)N=2.
What is the InChIKey of 1',3'-dimethylspiro[cyclohexane-1,8'-purin-9-ium]-2',6'-dione?
The InChIKey is TWIOWKHTTGCXPK-UHFFFAOYSA-O. 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/p+1.
What are the key properties of 1',3'-dimethylspiro[cyclohexane-1,8'-purin-9-ium]-2',6'-dione?
1',3'-dimethylspiro[cyclohexane-1,8'-purin-9-ium]-2',6'-dione has a molecular weight of 249.29 g/mol, XLogP of -2.92, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1',3'-dimethylspiro[cyclohexane-1,8'-purin-9-ium]-2',6'-dione is sourced from PubChem (CID 6940495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).