3-methyl-1-[4-(3-methyl-1,2-oxazol-5-yl)butyl]-7-(2-methylpentyl)purine-2,6-dione

C20H29N5O3 — CID 134381879

IUPAC3-methyl-1-[4-(3-methyl-1,2-oxazol-5-yl)butyl]-7-(2-methylpentyl)purine-2,6-dione
SMILESCCCC(C)Cn1cnc2c1c(=O)n(CCCCc1cc(C)no1)c(=O)n2C
InChIInChI=1S/C20H29N5O3/c1-5-8-14(2)12-24-13-21-18-17(24)19(26)25(20(27)23(18)4)10-7-6-9-16-11-15(3)22-28-16/h11,13-14H,5-10,12H2,1-4H3
InChIKeyZRAPEYBKDGQRPN-UHFFFAOYSA-N
MW387.48 g/mol
LogP2.65
Rot. Bonds9

About 3-methyl-1-[4-(3-methyl-1,2-oxazol-5-yl)butyl]-7-(2-methylpentyl)purine-2,6-dione

3-methyl-1-[4-(3-methyl-1,2-oxazol-5-yl)butyl]-7-(2-methylpentyl)purine-2,6-dione (PubChem CID 134381879) has the molecular formula C20H29N5O3 and a molecular weight of 387.48 g/mol. Its IUPAC name is 3-methyl-1-[4-(3-methyl-1,2-oxazol-5-yl)butyl]-7-(2-methylpentyl)purine-2,6-dione.

Molecular Properties

Compound Name3-methyl-1-[4-(3-methyl-1,2-oxazol-5-yl)butyl]-7-(2-methylpentyl)purine-2,6-dione
PubChem CID134381879
Molecular FormulaC20H29N5O3
Molecular Weight387.48 g/mol
Exact Mass387.23
IUPAC Name3-methyl-1-[4-(3-methyl-1,2-oxazol-5-yl)butyl]-7-(2-methylpentyl)purine-2,6-dione
SMILESCCCC(C)Cn1cnc2c1c(=O)n(CCCCc1cc(C)no1)c(=O)n2C
InChIInChI=1S/C20H29N5O3/c1-5-8-14(2)12-24-13-21-18-17(24)19(26)25(20(27)23(18)4)10-7-6-9-16-11-15(3)22-28-16/h11,13-14H,5-10,12H2,1-4H3
InChIKeyZRAPEYBKDGQRPN-UHFFFAOYSA-N
XLogP2.65
TPSA87.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-methyl-1-[4-(3-methyl-1,2-oxazol-5-yl)butyl]-7-(2-methylpentyl)purine-2,6-dione with MolForge

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Related Compounds

butane;7-(cyclopentylmethyl)-3-methyl-1-[4-(3-methyl-1,2-oxazol-5-yl)butyl]purine-2,6-dione
CID 145188695
1-[(4R)-4-hydroxypentyl]-3-methyl-7-propylpurine-2,6-dione
CID 54078055
3,7-dimethyl-1-(5-methylheptyl)purine-2,6-dione
CID 130281460
5-(4-bromobutyl)-3-methyl-1,2-oxazole;bromomethylcyclohexane;bis(7-(cyclohexylmethyl)-3-methyl-1-[4-(3-methyl-1,2-oxazol-5-yl)butyl]purine-2,6-dione);7-(cyclohexylmethyl)-3-methylpurine-2,6-dione;1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
CID 159117725
ethyl 2-ethyl-5-[7-(2-hydroxyethyl)-3-methyl-2,6-dioxopurin-1-yl]pentanoate
CID 130301277
5-heptyl-3-methyl-1,2-oxazole
CID 57223532
1-methyl-3,7-bis(2-methylpropyl)purine-2,6-dione
CID 13277161
5-(4-bromobutyl)-3-methyl-1,2-oxazole;bis(3-methyl-1-[4-(3-methyl-1,2-oxazol-5-yl)butyl]-7-(2,2,2-trifluoroethyl)purine-2,6-dione);1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;3-methyl-7-(2,2,2-trifluoroethyl)purine-2,6-dione;2,2,2-trifluoroethyl trifluoromethanesulfonate
CID 162165698
1-(9-hydroxydodecyl)-3,7-dimethylpurine-2,6-dione
CID 139678925
3-[7-[(2S)-2,3-dihydroxypropyl]-3-methyl-2,6-dioxopurin-1-yl]propyl-dimethylazanium
CID 6953522
3-methyl-1,7-bis(6-oxoheptyl)purine-2,6-dione
CID 10500610
7-(7-hydroxydecyl)-1,3-dimethylpurine-2,6-dione
CID 67820217

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[4-(3-methyl-1,2-oxazol-5-yl)butyl]-7-(2-methylpentyl)purine-2,6-dione?
The IUPAC name of 3-methyl-1-[4-(3-methyl-1,2-oxazol-5-yl)butyl]-7-(2-methylpentyl)purine-2,6-dione (CID 134381879) is 3-methyl-1-[4-(3-methyl-1,2-oxazol-5-yl)butyl]-7-(2-methylpentyl)purine-2,6-dione.
What is the SMILES notation for 3-methyl-1-[4-(3-methyl-1,2-oxazol-5-yl)butyl]-7-(2-methylpentyl)purine-2,6-dione?
The canonical SMILES for 3-methyl-1-[4-(3-methyl-1,2-oxazol-5-yl)butyl]-7-(2-methylpentyl)purine-2,6-dione is CCCC(C)Cn1cnc2c1c(=O)n(CCCCc1cc(C)no1)c(=O)n2C.
What is the InChIKey of 3-methyl-1-[4-(3-methyl-1,2-oxazol-5-yl)butyl]-7-(2-methylpentyl)purine-2,6-dione?
The InChIKey is ZRAPEYBKDGQRPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O3/c1-5-8-14(2)12-24-13-21-18-17(24)19(26)25(20(27)23(18)4)10-7-6-9-16-11-15(3)22-28-16/h11,13-14H,5-10,12H2,1-4H3.
What are the key properties of 3-methyl-1-[4-(3-methyl-1,2-oxazol-5-yl)butyl]-7-(2-methylpentyl)purine-2,6-dione?
3-methyl-1-[4-(3-methyl-1,2-oxazol-5-yl)butyl]-7-(2-methylpentyl)purine-2,6-dione has a molecular weight of 387.48 g/mol, XLogP of 2.65, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[4-(3-methyl-1,2-oxazol-5-yl)butyl]-7-(2-methylpentyl)purine-2,6-dione is sourced from PubChem (CID 134381879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).