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

C19H29N4O3+ — CID 73284407

IUPAC4,7,8-trimethyl-2-nonyl-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione
SMILESCCCCCCCCCN1C(=O)C2C(=Nc3oc(C)c(C)[n+]32)N(C)C1=O
InChIInChI=1S/C19H29N4O3/c1-5-6-7-8-9-10-11-12-22-17(24)15-16(21(4)19(22)25)20-18-23(15)13(2)14(3)26-18/h15H,5-12H2,1-4H3/q+1
InChIKeyPGSUXJYHTJUTTL-UHFFFAOYSA-N
MW361.47 g/mol
LogP3.41
Rot. Bonds8

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

4,7,8-trimethyl-2-nonyl-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione (PubChem CID 73284407) has the molecular formula C19H29N4O3+ and a molecular weight of 361.47 g/mol. Its IUPAC name is 4,7,8-trimethyl-2-nonyl-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione.

Molecular Properties

Compound Name4,7,8-trimethyl-2-nonyl-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione
PubChem CID73284407
Molecular FormulaC19H29N4O3+
Molecular Weight361.47 g/mol
Exact Mass361.22
IUPAC Name4,7,8-trimethyl-2-nonyl-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione
SMILESCCCCCCCCCN1C(=O)C2C(=Nc3oc(C)c(C)[n+]32)N(C)C1=O
InChIInChI=1S/C19H29N4O3/c1-5-6-7-8-9-10-11-12-22-17(24)15-16(21(4)19(22)25)20-18-23(15)13(2)14(3)26-18/h15H,5-12H2,1-4H3/q+1
InChIKeyPGSUXJYHTJUTTL-UHFFFAOYSA-N
XLogP3.41
TPSA70.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 53.41
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-nonyl-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione?
The IUPAC name of 4,7,8-trimethyl-2-nonyl-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione (CID 73284407) is 4,7,8-trimethyl-2-nonyl-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione.
What is the SMILES notation for 4,7,8-trimethyl-2-nonyl-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione?
The canonical SMILES for 4,7,8-trimethyl-2-nonyl-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione is CCCCCCCCCN1C(=O)C2C(=Nc3oc(C)c(C)[n+]32)N(C)C1=O.
What is the InChIKey of 4,7,8-trimethyl-2-nonyl-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione?
The InChIKey is PGSUXJYHTJUTTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N4O3/c1-5-6-7-8-9-10-11-12-22-17(24)15-16(21(4)19(22)25)20-18-23(15)13(2)14(3)26-18/h15H,5-12H2,1-4H3/q+1.
What are the key properties of 4,7,8-trimethyl-2-nonyl-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione?
4,7,8-trimethyl-2-nonyl-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione has a molecular weight of 361.47 g/mol, XLogP of 3.41, 8 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-nonyl-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione is sourced from PubChem (CID 73284407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).