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

C17H25N4O3+ — CID 73280409

IUPAC2-heptyl-4,7,8-trimethyl-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione
SMILESCCCCCCCN1C(=O)C2C(=Nc3oc(C)c(C)[n+]32)N(C)C1=O
InChIInChI=1S/C17H25N4O3/c1-5-6-7-8-9-10-20-15(22)13-14(19(4)17(20)23)18-16-21(13)11(2)12(3)24-16/h13H,5-10H2,1-4H3/q+1
InChIKeyWCMQHAMTRILKIY-UHFFFAOYSA-N
MW333.41 g/mol
LogP2.63
Rot. Bonds6

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

2-heptyl-4,7,8-trimethyl-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione (PubChem CID 73280409) has the molecular formula C17H25N4O3+ and a molecular weight of 333.41 g/mol. Its IUPAC name is 2-heptyl-4,7,8-trimethyl-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione.

Molecular Properties

Compound Name2-heptyl-4,7,8-trimethyl-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione
PubChem CID73280409
Molecular FormulaC17H25N4O3+
Molecular Weight333.41 g/mol
Exact Mass333.19
IUPAC Name2-heptyl-4,7,8-trimethyl-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione
SMILESCCCCCCCN1C(=O)C2C(=Nc3oc(C)c(C)[n+]32)N(C)C1=O
InChIInChI=1S/C17H25N4O3/c1-5-6-7-8-9-10-20-15(22)13-14(19(4)17(20)23)18-16-21(13)11(2)12(3)24-16/h13H,5-10H2,1-4H3/q+1
InChIKeyWCMQHAMTRILKIY-UHFFFAOYSA-N
XLogP2.63
TPSA70.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 52.63
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-heptyl-4,7,8-trimethyl-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione?
The IUPAC name of 2-heptyl-4,7,8-trimethyl-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione (CID 73280409) is 2-heptyl-4,7,8-trimethyl-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione.
What is the SMILES notation for 2-heptyl-4,7,8-trimethyl-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione?
The canonical SMILES for 2-heptyl-4,7,8-trimethyl-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione is CCCCCCCN1C(=O)C2C(=Nc3oc(C)c(C)[n+]32)N(C)C1=O.
What is the InChIKey of 2-heptyl-4,7,8-trimethyl-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione?
The InChIKey is WCMQHAMTRILKIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N4O3/c1-5-6-7-8-9-10-20-15(22)13-14(19(4)17(20)23)18-16-21(13)11(2)12(3)24-16/h13H,5-10H2,1-4H3/q+1.
What are the key properties of 2-heptyl-4,7,8-trimethyl-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione?
2-heptyl-4,7,8-trimethyl-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione has a molecular weight of 333.41 g/mol, XLogP of 2.63, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptyl-4,7,8-trimethyl-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione is sourced from PubChem (CID 73280409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).