9-cyclohexyl-1,7-dimethyl-3-(3-oxobutan-2-yl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione

C20H30N5O3+ — CID 74688299

IUPAC9-cyclohexyl-1,7-dimethyl-3-(3-oxobutan-2-yl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
SMILESCC(=O)C(C)N1C(=O)C2C(=NC3=[N+]2CC(C)CN3C2CCCCC2)N(C)C1=O
InChIInChI=1S/C20H30N5O3/c1-12-10-23(15-8-6-5-7-9-15)19-21-17-16(24(19)11-12)18(27)25(13(2)14(3)26)20(28)22(17)4/h12-13,15-16H,5-11H2,1-4H3/q+1
InChIKeyCQRWQWKWPLOTCW-UHFFFAOYSA-N
MW388.49 g/mol
LogP1.29
Rot. Bonds3

About 9-cyclohexyl-1,7-dimethyl-3-(3-oxobutan-2-yl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione

9-cyclohexyl-1,7-dimethyl-3-(3-oxobutan-2-yl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione (PubChem CID 74688299) has the molecular formula C20H30N5O3+ and a molecular weight of 388.49 g/mol. Its IUPAC name is 9-cyclohexyl-1,7-dimethyl-3-(3-oxobutan-2-yl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione.

Molecular Properties

Compound Name9-cyclohexyl-1,7-dimethyl-3-(3-oxobutan-2-yl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
PubChem CID74688299
Molecular FormulaC20H30N5O3+
Molecular Weight388.49 g/mol
Exact Mass388.23
IUPAC Name9-cyclohexyl-1,7-dimethyl-3-(3-oxobutan-2-yl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
SMILESCC(=O)C(C)N1C(=O)C2C(=NC3=[N+]2CC(C)CN3C2CCCCC2)N(C)C1=O
InChIInChI=1S/C20H30N5O3/c1-12-10-23(15-8-6-5-7-9-15)19-21-17-16(24(19)11-12)18(27)25(13(2)14(3)26)20(28)22(17)4/h12-13,15-16H,5-11H2,1-4H3/q+1
InChIKeyCQRWQWKWPLOTCW-UHFFFAOYSA-N
XLogP1.29
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

8-Heptyl-1,3,7-trimethyl-3,4,5,7-tetrahydro-1H-purine-2,6-dione
CID 172407524
8-cyclopentyl-1,3-dipropyl-5H-purine-2,6-dione
CID 44820639
1-(4,4-Dideuterio-5-oxohexyl)-3,7,8-trimethyl-4,5-dihydropurine-2,6-dione
CID 58172405
1,3,7-Trimethyl-8-propan-2-yl-4,5-dihydropurine-2,6-dione
CID 153137216
8-Cyclohexyl-7-ethyl-1,3-dimethyl-4,5-dihydropurine-2,6-dione
CID 9922110
8-Cyclohexyl-7-(cyclopropylmethyl)-1,3-dimethyl-4,5-dihydropurine-2,6-dione
CID 9923006
BL-191;PTX;Oxpentifylline
CID 71627811
1-hexyl-3,7-dimethyl-5H-purin-7-ium-2,6-dione
CID 71650871
Albert 285; HOE 285; HWA 285; Hextol; Karsivan; Propentofylline
CID 73066226
1,7-dimethyl-3-(2-methylpropyl)-5H-purin-7-ium-2,6-dione
CID 73096856
3-methyl-1,7-bis(5-oxohexyl)-5H-purin-7-ium-2,6-dione
CID 73193745
9-Cyclohexyl-1,7-dimethyl-3-(2-oxopropyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
CID 73276745

Frequently Asked Questions

What is the IUPAC name of 9-cyclohexyl-1,7-dimethyl-3-(3-oxobutan-2-yl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione?
The IUPAC name of 9-cyclohexyl-1,7-dimethyl-3-(3-oxobutan-2-yl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione (CID 74688299) is 9-cyclohexyl-1,7-dimethyl-3-(3-oxobutan-2-yl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione.
What is the SMILES notation for 9-cyclohexyl-1,7-dimethyl-3-(3-oxobutan-2-yl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione?
The canonical SMILES for 9-cyclohexyl-1,7-dimethyl-3-(3-oxobutan-2-yl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione is CC(=O)C(C)N1C(=O)C2C(=NC3=[N+]2CC(C)CN3C2CCCCC2)N(C)C1=O.
What is the InChIKey of 9-cyclohexyl-1,7-dimethyl-3-(3-oxobutan-2-yl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione?
The InChIKey is CQRWQWKWPLOTCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N5O3/c1-12-10-23(15-8-6-5-7-9-15)19-21-17-16(24(19)11-12)18(27)25(13(2)14(3)26)20(28)22(17)4/h12-13,15-16H,5-11H2,1-4H3/q+1.
What are the key properties of 9-cyclohexyl-1,7-dimethyl-3-(3-oxobutan-2-yl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione?
9-cyclohexyl-1,7-dimethyl-3-(3-oxobutan-2-yl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione has a molecular weight of 388.49 g/mol, XLogP of 1.29, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-cyclohexyl-1,7-dimethyl-3-(3-oxobutan-2-yl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione is sourced from PubChem (CID 74688299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).