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

C9H12ClN4O2+ — CID 71651024

IUPAC7-(2-chloroethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
SMILESCN1C(=O)C2C(=NC=[N+]2CCCl)N(C)C1=O
InChIInChI=1S/C9H12ClN4O2/c1-12-7-6(8(15)13(2)9(12)16)14(4-3-10)5-11-7/h5-6H,3-4H2,1-2H3/q+1
InChIKeyTUSTWRHLVNVSTE-UHFFFAOYSA-N
MW243.67 g/mol
LogP-0.43
Rot. Bonds2

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

7-(2-chloroethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione (PubChem CID 71651024) has the molecular formula C9H12ClN4O2+ and a molecular weight of 243.67 g/mol. Its IUPAC name is 7-(2-chloroethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name7-(2-chloroethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
PubChem CID71651024
Molecular FormulaC9H12ClN4O2+
Molecular Weight243.67 g/mol
Exact Mass243.06
IUPAC Name7-(2-chloroethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
SMILESCN1C(=O)C2C(=NC=[N+]2CCCl)N(C)C1=O
InChIInChI=1S/C9H12ClN4O2/c1-12-7-6(8(15)13(2)9(12)16)14(4-3-10)5-11-7/h5-6H,3-4H2,1-2H3/q+1
InChIKeyTUSTWRHLVNVSTE-UHFFFAOYSA-N
XLogP-0.43
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.67
LogP ≤ 5-0.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,3-dimethyl-7-(2-oxopropyl)-5H-purin-7-ium-2,6-dione
CID 78180831
1,3,7-trimethyl-5H-purin-7-ium-2,6-dione
CID 71304169
7-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 156907868
3-methyl-1,7-bis(5-oxohexyl)-5H-purin-7-ium-2,6-dione
CID 73193745
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-[4-(prop-2-ynoxymethyl)piperidin-1-yl]ethyl]-5H-purin-7-ium-2,6-dione
CID 75278528
3,7-dimethyl-1-prop-2-ynyl-5H-purin-7-ium-2,6-dione
CID 76845260
8-bromo-1,3-dimethyl-7-propyl-5H-purin-7-ium-2,6-dione
CID 78203575
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
3-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)propanenitrile
CID 78180894
6-ethyl-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 73326730
8-amino-1,3,7-trimethyl-5H-purin-7-ium-2,6-dione
CID 78169388

Frequently Asked Questions

What is the IUPAC name of 7-(2-chloroethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The IUPAC name of 7-(2-chloroethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione (CID 71651024) is 7-(2-chloroethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 7-(2-chloroethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 7-(2-chloroethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione is CN1C(=O)C2C(=NC=[N+]2CCCl)N(C)C1=O.
What is the InChIKey of 7-(2-chloroethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The InChIKey is TUSTWRHLVNVSTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN4O2/c1-12-7-6(8(15)13(2)9(12)16)14(4-3-10)5-11-7/h5-6H,3-4H2,1-2H3/q+1.
What are the key properties of 7-(2-chloroethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
7-(2-chloroethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione has a molecular weight of 243.67 g/mol, XLogP of -0.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-chloroethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 71651024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).