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

C18H27N4O3+ — CID 73280404

IUPAC4,7,8-trimethyl-2-octyl-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione
SMILESCCCCCCCCN1C(=O)C2C(=Nc3oc(C)c(C)[n+]32)N(C)C1=O
InChIInChI=1S/C18H27N4O3/c1-5-6-7-8-9-10-11-21-16(23)14-15(20(4)18(21)24)19-17-22(14)12(2)13(3)25-17/h14H,5-11H2,1-4H3/q+1
InChIKeyHIHKSZHBBARSBB-UHFFFAOYSA-N
MW347.44 g/mol
LogP3.02
Rot. Bonds7

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

4,7,8-trimethyl-2-octyl-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione (PubChem CID 73280404) has the molecular formula C18H27N4O3+ and a molecular weight of 347.44 g/mol. Its IUPAC name is 4,7,8-trimethyl-2-octyl-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione.

Molecular Properties

Compound Name4,7,8-trimethyl-2-octyl-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione
PubChem CID73280404
Molecular FormulaC18H27N4O3+
Molecular Weight347.44 g/mol
Exact Mass347.21
IUPAC Name4,7,8-trimethyl-2-octyl-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione
SMILESCCCCCCCCN1C(=O)C2C(=Nc3oc(C)c(C)[n+]32)N(C)C1=O
InChIInChI=1S/C18H27N4O3/c1-5-6-7-8-9-10-11-21-16(23)14-15(20(4)18(21)24)19-17-22(14)12(2)13(3)25-17/h14H,5-11H2,1-4H3/q+1
InChIKeyHIHKSZHBBARSBB-UHFFFAOYSA-N
XLogP3.02
TPSA70.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 53.02
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-octyl-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione?
The IUPAC name of 4,7,8-trimethyl-2-octyl-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione (CID 73280404) is 4,7,8-trimethyl-2-octyl-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione.
What is the SMILES notation for 4,7,8-trimethyl-2-octyl-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione?
The canonical SMILES for 4,7,8-trimethyl-2-octyl-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione is CCCCCCCCN1C(=O)C2C(=Nc3oc(C)c(C)[n+]32)N(C)C1=O.
What is the InChIKey of 4,7,8-trimethyl-2-octyl-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione?
The InChIKey is HIHKSZHBBARSBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N4O3/c1-5-6-7-8-9-10-11-21-16(23)14-15(20(4)18(21)24)19-17-22(14)12(2)13(3)25-17/h14H,5-11H2,1-4H3/q+1.
What are the key properties of 4,7,8-trimethyl-2-octyl-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione?
4,7,8-trimethyl-2-octyl-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione has a molecular weight of 347.44 g/mol, XLogP of 3.02, 7 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-octyl-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione is sourced from PubChem (CID 73280404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).