2-butyl-4,7,8-trimethyl-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione

C14H19N4O3+ — CID 73328486

IUPAC2-butyl-4,7,8-trimethyl-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione
SMILESCCCCN1C(=O)C2C(=Nc3oc(C)c(C)[n+]32)N(C)C1=O
InChIInChI=1S/C14H19N4O3/c1-5-6-7-17-12(19)10-11(16(4)14(17)20)15-13-18(10)8(2)9(3)21-13/h10H,5-7H2,1-4H3/q+1
InChIKeyCIJADNQBUFOWAV-UHFFFAOYSA-N
MW291.33 g/mol
LogP1.46
Rot. Bonds3

About 2-butyl-4,7,8-trimethyl-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione

2-butyl-4,7,8-trimethyl-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione (PubChem CID 73328486) has the molecular formula C14H19N4O3+ and a molecular weight of 291.33 g/mol. Its IUPAC name is 2-butyl-4,7,8-trimethyl-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione.

Molecular Properties

Compound Name2-butyl-4,7,8-trimethyl-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione
PubChem CID73328486
Molecular FormulaC14H19N4O3+
Molecular Weight291.33 g/mol
Exact Mass291.15
IUPAC Name2-butyl-4,7,8-trimethyl-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione
SMILESCCCCN1C(=O)C2C(=Nc3oc(C)c(C)[n+]32)N(C)C1=O
InChIInChI=1S/C14H19N4O3/c1-5-6-7-17-12(19)10-11(16(4)14(17)20)15-13-18(10)8(2)9(3)21-13/h10H,5-7H2,1-4H3/q+1
InChIKeyCIJADNQBUFOWAV-UHFFFAOYSA-N
XLogP1.46
TPSA70.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-butyl-4,7,8-trimethyl-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione?
The IUPAC name of 2-butyl-4,7,8-trimethyl-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione (CID 73328486) is 2-butyl-4,7,8-trimethyl-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione.
What is the SMILES notation for 2-butyl-4,7,8-trimethyl-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione?
The canonical SMILES for 2-butyl-4,7,8-trimethyl-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione is CCCCN1C(=O)C2C(=Nc3oc(C)c(C)[n+]32)N(C)C1=O.
What is the InChIKey of 2-butyl-4,7,8-trimethyl-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione?
The InChIKey is CIJADNQBUFOWAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N4O3/c1-5-6-7-17-12(19)10-11(16(4)14(17)20)15-13-18(10)8(2)9(3)21-13/h10H,5-7H2,1-4H3/q+1.
What are the key properties of 2-butyl-4,7,8-trimethyl-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione?
2-butyl-4,7,8-trimethyl-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione has a molecular weight of 291.33 g/mol, XLogP of 1.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-4,7,8-trimethyl-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione is sourced from PubChem (CID 73328486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).