1,3-dimethyl-7-(2-oxopropyl)-5H-purin-7-ium-2,6-dione

C10H13N4O3+ — CID 78180831

IUPAC1,3-dimethyl-7-(2-oxopropyl)-5H-purin-7-ium-2,6-dione
SMILESCC(=O)C[N+]1=CN=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C10H13N4O3/c1-6(15)4-14-5-11-8-7(14)9(16)13(3)10(17)12(8)2/h5,7H,4H2,1-3H3/q+1
InChIKeyVROXNNNYMRTKLH-UHFFFAOYSA-N
MW237.24 g/mol
LogP-1.08
Rot. Bonds2

About 1,3-dimethyl-7-(2-oxopropyl)-5H-purin-7-ium-2,6-dione

1,3-dimethyl-7-(2-oxopropyl)-5H-purin-7-ium-2,6-dione (PubChem CID 78180831) has the molecular formula C10H13N4O3+ and a molecular weight of 237.24 g/mol. Its IUPAC name is 1,3-dimethyl-7-(2-oxopropyl)-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-7-(2-oxopropyl)-5H-purin-7-ium-2,6-dione
PubChem CID78180831
Molecular FormulaC10H13N4O3+
Molecular Weight237.24 g/mol
Exact Mass237.10
IUPAC Name1,3-dimethyl-7-(2-oxopropyl)-5H-purin-7-ium-2,6-dione
SMILESCC(=O)C[N+]1=CN=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C10H13N4O3/c1-6(15)4-14-5-11-8-7(14)9(16)13(3)10(17)12(8)2/h5,7H,4H2,1-3H3/q+1
InChIKeyVROXNNNYMRTKLH-UHFFFAOYSA-N
XLogP-1.08
TPSA73.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.24
LogP ≤ 5-1.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,3-dibutyl-7-(2-oxopropyl)-5H-purin-7-ium-2,6-dione
CID 73447058
7-(2-chloroethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 71651024
3-methyl-1,7-bis(5-oxohexyl)-5H-purin-7-ium-2,6-dione
CID 73193745
1,3,7-trimethyl-5H-purin-7-ium-2,6-dione
CID 71304169
1,3-dimethyl-7-[2-oxo-2-[4-(prop-2-ynoxymethyl)piperidin-1-yl]ethyl]-5H-purin-7-ium-2,6-dione
CID 75278528
7-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 156907868
8-(hydroxymethyl)-1,3-dimethyl-7-(3-oxobutyl)-5H-purin-7-ium-2,6-dione
CID 75608984
3,7-dimethyl-1-(5-oxohexyl)-5H-purin-7-ium-2,6-dione
CID 71627811
N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetamide
CID 137269381
7-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 78437653
1,3-dimethyl-7-[2-oxo-2-[3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]ethyl]-5H-purin-7-ium-2,6-dione
CID 75281178
1-(5-hydroxyhexyl)-3,7-dimethyl-5H-purin-7-ium-2,6-dione
CID 73415422

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-(2-oxopropyl)-5H-purin-7-ium-2,6-dione?
The IUPAC name of 1,3-dimethyl-7-(2-oxopropyl)-5H-purin-7-ium-2,6-dione (CID 78180831) is 1,3-dimethyl-7-(2-oxopropyl)-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-7-(2-oxopropyl)-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 1,3-dimethyl-7-(2-oxopropyl)-5H-purin-7-ium-2,6-dione is CC(=O)C[N+]1=CN=C2C1C(=O)N(C)C(=O)N2C.
What is the InChIKey of 1,3-dimethyl-7-(2-oxopropyl)-5H-purin-7-ium-2,6-dione?
The InChIKey is VROXNNNYMRTKLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N4O3/c1-6(15)4-14-5-11-8-7(14)9(16)13(3)10(17)12(8)2/h5,7H,4H2,1-3H3/q+1.
What are the key properties of 1,3-dimethyl-7-(2-oxopropyl)-5H-purin-7-ium-2,6-dione?
1,3-dimethyl-7-(2-oxopropyl)-5H-purin-7-ium-2,6-dione has a molecular weight of 237.24 g/mol, XLogP of -1.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-(2-oxopropyl)-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 78180831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).