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

C15H21N4O3+ — CID 73328487

IUPAC4,7,8-trimethyl-2-pentyl-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione
SMILESCCCCCN1C(=O)C2C(=Nc3oc(C)c(C)[n+]32)N(C)C1=O
InChIInChI=1S/C15H21N4O3/c1-5-6-7-8-18-13(20)11-12(17(4)15(18)21)16-14-19(11)9(2)10(3)22-14/h11H,5-8H2,1-4H3/q+1
InChIKeyMLHSYBSGZBRVET-UHFFFAOYSA-N
MW305.36 g/mol
LogP1.85
Rot. Bonds4

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

4,7,8-trimethyl-2-pentyl-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione (PubChem CID 73328487) has the molecular formula C15H21N4O3+ and a molecular weight of 305.36 g/mol. Its IUPAC name is 4,7,8-trimethyl-2-pentyl-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione.

Molecular Properties

Compound Name4,7,8-trimethyl-2-pentyl-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione
PubChem CID73328487
Molecular FormulaC15H21N4O3+
Molecular Weight305.36 g/mol
Exact Mass305.16
IUPAC Name4,7,8-trimethyl-2-pentyl-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione
SMILESCCCCCN1C(=O)C2C(=Nc3oc(C)c(C)[n+]32)N(C)C1=O
InChIInChI=1S/C15H21N4O3/c1-5-6-7-8-18-13(20)11-12(17(4)15(18)21)16-14-19(11)9(2)10(3)22-14/h11H,5-8H2,1-4H3/q+1
InChIKeyMLHSYBSGZBRVET-UHFFFAOYSA-N
XLogP1.85
TPSA70.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,7,8-trimethyl-2-pentyl-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione?
The IUPAC name of 4,7,8-trimethyl-2-pentyl-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione (CID 73328487) is 4,7,8-trimethyl-2-pentyl-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione.
What is the SMILES notation for 4,7,8-trimethyl-2-pentyl-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione?
The canonical SMILES for 4,7,8-trimethyl-2-pentyl-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione is CCCCCN1C(=O)C2C(=Nc3oc(C)c(C)[n+]32)N(C)C1=O.
What is the InChIKey of 4,7,8-trimethyl-2-pentyl-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione?
The InChIKey is MLHSYBSGZBRVET-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N4O3/c1-5-6-7-8-18-13(20)11-12(17(4)15(18)21)16-14-19(11)9(2)10(3)22-14/h11H,5-8H2,1-4H3/q+1.
What are the key properties of 4,7,8-trimethyl-2-pentyl-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione?
4,7,8-trimethyl-2-pentyl-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione has a molecular weight of 305.36 g/mol, XLogP of 1.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7,8-trimethyl-2-pentyl-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione is sourced from PubChem (CID 73328487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).