1,3-dimethyl-7-propan-2-yl-5H-purin-7-ium-2,6-dione

C10H15N4O2+ — CID 74543630

IUPAC1,3-dimethyl-7-propan-2-yl-5H-purin-7-ium-2,6-dione
SMILESCC(C)[N+]1=CN=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C10H15N4O2/c1-6(2)14-5-11-8-7(14)9(15)13(4)10(16)12(8)3/h5-7H,1-4H3/q+1
InChIKeyGOKIRRNORAILBH-UHFFFAOYSA-N
MW223.26 g/mol
LogP-0.26
Rot. Bonds1

About 1,3-dimethyl-7-propan-2-yl-5H-purin-7-ium-2,6-dione

1,3-dimethyl-7-propan-2-yl-5H-purin-7-ium-2,6-dione (PubChem CID 74543630) has the molecular formula C10H15N4O2+ and a molecular weight of 223.26 g/mol. Its IUPAC name is 1,3-dimethyl-7-propan-2-yl-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-7-propan-2-yl-5H-purin-7-ium-2,6-dione
PubChem CID74543630
Molecular FormulaC10H15N4O2+
Molecular Weight223.26 g/mol
Exact Mass223.12
IUPAC Name1,3-dimethyl-7-propan-2-yl-5H-purin-7-ium-2,6-dione
SMILESCC(C)[N+]1=CN=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C10H15N4O2/c1-6(2)14-5-11-8-7(14)9(15)13(4)10(16)12(8)3/h5-7H,1-4H3/q+1
InChIKeyGOKIRRNORAILBH-UHFFFAOYSA-N
XLogP-0.26
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.26
LogP ≤ 5-0.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-propan-2-yl-5H-purin-7-ium-2,6-dione?
The IUPAC name of 1,3-dimethyl-7-propan-2-yl-5H-purin-7-ium-2,6-dione (CID 74543630) is 1,3-dimethyl-7-propan-2-yl-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-7-propan-2-yl-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 1,3-dimethyl-7-propan-2-yl-5H-purin-7-ium-2,6-dione is CC(C)[N+]1=CN=C2C1C(=O)N(C)C(=O)N2C.
What is the InChIKey of 1,3-dimethyl-7-propan-2-yl-5H-purin-7-ium-2,6-dione?
The InChIKey is GOKIRRNORAILBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N4O2/c1-6(2)14-5-11-8-7(14)9(15)13(4)10(16)12(8)3/h5-7H,1-4H3/q+1.
What are the key properties of 1,3-dimethyl-7-propan-2-yl-5H-purin-7-ium-2,6-dione?
1,3-dimethyl-7-propan-2-yl-5H-purin-7-ium-2,6-dione has a molecular weight of 223.26 g/mol, XLogP of -0.26, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-propan-2-yl-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 74543630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).