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

C20H31N4O3+ — CID 73284402

IUPAC2-decyl-4,7,8-trimethyl-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione
SMILESCCCCCCCCCCN1C(=O)C2C(=Nc3oc(C)c(C)[n+]32)N(C)C1=O
InChIInChI=1S/C20H31N4O3/c1-5-6-7-8-9-10-11-12-13-23-18(25)16-17(22(4)20(23)26)21-19-24(16)14(2)15(3)27-19/h16H,5-13H2,1-4H3/q+1
InChIKeyZRKKDIKJAOODOH-UHFFFAOYSA-N
MW375.49 g/mol
LogP3.80
Rot. Bonds9

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

2-decyl-4,7,8-trimethyl-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione (PubChem CID 73284402) has the molecular formula C20H31N4O3+ and a molecular weight of 375.49 g/mol. Its IUPAC name is 2-decyl-4,7,8-trimethyl-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione.

Molecular Properties

Compound Name2-decyl-4,7,8-trimethyl-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione
PubChem CID73284402
Molecular FormulaC20H31N4O3+
Molecular Weight375.49 g/mol
Exact Mass375.24
IUPAC Name2-decyl-4,7,8-trimethyl-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione
SMILESCCCCCCCCCCN1C(=O)C2C(=Nc3oc(C)c(C)[n+]32)N(C)C1=O
InChIInChI=1S/C20H31N4O3/c1-5-6-7-8-9-10-11-12-13-23-18(25)16-17(22(4)20(23)26)21-19-24(16)14(2)15(3)27-19/h16H,5-13H2,1-4H3/q+1
InChIKeyZRKKDIKJAOODOH-UHFFFAOYSA-N
XLogP3.80
TPSA70.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 53.80
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 2-decyl-4,7,8-trimethyl-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione?
The IUPAC name of 2-decyl-4,7,8-trimethyl-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione (CID 73284402) is 2-decyl-4,7,8-trimethyl-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione.
What is the SMILES notation for 2-decyl-4,7,8-trimethyl-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione?
The canonical SMILES for 2-decyl-4,7,8-trimethyl-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione is CCCCCCCCCCN1C(=O)C2C(=Nc3oc(C)c(C)[n+]32)N(C)C1=O.
What is the InChIKey of 2-decyl-4,7,8-trimethyl-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione?
The InChIKey is ZRKKDIKJAOODOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N4O3/c1-5-6-7-8-9-10-11-12-13-23-18(25)16-17(22(4)20(23)26)21-19-24(16)14(2)15(3)27-19/h16H,5-13H2,1-4H3/q+1.
What are the key properties of 2-decyl-4,7,8-trimethyl-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione?
2-decyl-4,7,8-trimethyl-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione has a molecular weight of 375.49 g/mol, XLogP of 3.80, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-decyl-4,7,8-trimethyl-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione is sourced from PubChem (CID 73284402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).