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

C10H13N4O3+ — CID 74502748

IUPAC1,3-dimethyl-7-(oxiran-2-ylmethyl)-5H-purin-7-ium-2,6-dione
SMILESCN1C(=O)C2C(=NC=[N+]2CC2CO2)N(C)C1=O
InChIInChI=1S/C10H13N4O3/c1-12-8-7(9(15)13(2)10(12)16)14(5-11-8)3-6-4-17-6/h5-7H,3-4H2,1-2H3/q+1
InChIKeyRRDOLZNTXDQLHT-UHFFFAOYSA-N
MW237.24 g/mol
LogP-1.27
Rot. Bonds2

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

1,3-dimethyl-7-(oxiran-2-ylmethyl)-5H-purin-7-ium-2,6-dione (PubChem CID 74502748) has the molecular formula C10H13N4O3+ and a molecular weight of 237.24 g/mol. Its IUPAC name is 1,3-dimethyl-7-(oxiran-2-ylmethyl)-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-7-(oxiran-2-ylmethyl)-5H-purin-7-ium-2,6-dione
PubChem CID74502748
Molecular FormulaC10H13N4O3+
Molecular Weight237.24 g/mol
Exact Mass237.10
IUPAC Name1,3-dimethyl-7-(oxiran-2-ylmethyl)-5H-purin-7-ium-2,6-dione
SMILESCN1C(=O)C2C(=NC=[N+]2CC2CO2)N(C)C1=O
InChIInChI=1S/C10H13N4O3/c1-12-8-7(9(15)13(2)10(12)16)14(5-11-8)3-6-4-17-6/h5-7H,3-4H2,1-2H3/q+1
InChIKeyRRDOLZNTXDQLHT-UHFFFAOYSA-N
XLogP-1.27
TPSA68.52 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 ≤ 5-1.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetaldehyde
CID 72732235
1,3-dimethyl-7-(2-morpholin-4-ylethyl)-5H-purin-7-ium-2,6-dione
CID 73157697
7-(beta-Hydroxyethyl)theophylline
CID 73160569
7-[2-hydroxy-3-[2-hydroxyethyl(methyl)amino]propyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 73185868
7-(2-hydroxy-3-morpholin-4-ylpropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 73326984
7-(2,3-dihydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 73753838
7-[3-(diethylamino)-2-hydroxypropyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 74472133
8-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-dimethyl-7-propyl-5H-purin-7-ium-2,6-dione
CID 74474245
7-(2-methoxyethyl)-1,3-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]-5H-purin-7-ium-2,6-dione
CID 74562626
8-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-dimethyl-7-(3-oxobutan-2-yl)-5H-purin-7-ium-2,6-dione
CID 74562776
7-(2-methoxyethyl)-1,3-dimethyl-8-(4-methylpiperazin-1-ium-1-ylidene)-5H-purine-2,6-dione
CID 74690526
1,3-dimethyl-8-(morpholin-4-ylmethyl)-7-propyl-5H-purin-7-ium-2,6-dione
CID 74770872

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-(oxiran-2-ylmethyl)-5H-purin-7-ium-2,6-dione?
The IUPAC name of 1,3-dimethyl-7-(oxiran-2-ylmethyl)-5H-purin-7-ium-2,6-dione (CID 74502748) is 1,3-dimethyl-7-(oxiran-2-ylmethyl)-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-7-(oxiran-2-ylmethyl)-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 1,3-dimethyl-7-(oxiran-2-ylmethyl)-5H-purin-7-ium-2,6-dione is CN1C(=O)C2C(=NC=[N+]2CC2CO2)N(C)C1=O.
What is the InChIKey of 1,3-dimethyl-7-(oxiran-2-ylmethyl)-5H-purin-7-ium-2,6-dione?
The InChIKey is RRDOLZNTXDQLHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N4O3/c1-12-8-7(9(15)13(2)10(12)16)14(5-11-8)3-6-4-17-6/h5-7H,3-4H2,1-2H3/q+1.
What are the key properties of 1,3-dimethyl-7-(oxiran-2-ylmethyl)-5H-purin-7-ium-2,6-dione?
1,3-dimethyl-7-(oxiran-2-ylmethyl)-5H-purin-7-ium-2,6-dione has a molecular weight of 237.24 g/mol, XLogP of -1.27, 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-(oxiran-2-ylmethyl)-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 74502748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).