7-(2,3-dihydroxypropyl)-3,7-dimethylpurin-7-ium-2,6-dione

C10H15N4O4+ — CID 19917433

IUPAC7-(2,3-dihydroxypropyl)-3,7-dimethylpurin-7-ium-2,6-dione
SMILESCn1c2c(c(=O)[nH]c1=O)[N+](C)(CC(O)CO)C=N2
InChIInChI=1S/C10H14N4O4/c1-13-8-7(9(17)12-10(13)18)14(2,5-11-8)3-6(16)4-15/h5-6,15-16H,3-4H2,1-2H3/p+1
InChIKeySDIVBABAYOXNNI-UHFFFAOYSA-O
MW255.25 g/mol
LogP-1.96
Rot. Bonds3

About 7-(2,3-dihydroxypropyl)-3,7-dimethylpurin-7-ium-2,6-dione

7-(2,3-dihydroxypropyl)-3,7-dimethylpurin-7-ium-2,6-dione (PubChem CID 19917433) has the molecular formula C10H15N4O4+ and a molecular weight of 255.25 g/mol. Its IUPAC name is 7-(2,3-dihydroxypropyl)-3,7-dimethylpurin-7-ium-2,6-dione.

Molecular Properties

Compound Name7-(2,3-dihydroxypropyl)-3,7-dimethylpurin-7-ium-2,6-dione
PubChem CID19917433
Molecular FormulaC10H15N4O4+
Molecular Weight255.25 g/mol
Exact Mass255.11
IUPAC Name7-(2,3-dihydroxypropyl)-3,7-dimethylpurin-7-ium-2,6-dione
SMILESCn1c2c(c(=O)[nH]c1=O)[N+](C)(CC(O)CO)C=N2
InChIInChI=1S/C10H14N4O4/c1-13-8-7(9(17)12-10(13)18)14(2,5-11-8)3-6(16)4-15/h5-6,15-16H,3-4H2,1-2H3/p+1
InChIKeySDIVBABAYOXNNI-UHFFFAOYSA-O
XLogP-1.96
TPSA107.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.25
LogP ≤ 5-1.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(2,3-dihydroxypropyl)-3,7-dimethylpurin-7-ium-2,6-dione?
The IUPAC name of 7-(2,3-dihydroxypropyl)-3,7-dimethylpurin-7-ium-2,6-dione (CID 19917433) is 7-(2,3-dihydroxypropyl)-3,7-dimethylpurin-7-ium-2,6-dione.
What is the SMILES notation for 7-(2,3-dihydroxypropyl)-3,7-dimethylpurin-7-ium-2,6-dione?
The canonical SMILES for 7-(2,3-dihydroxypropyl)-3,7-dimethylpurin-7-ium-2,6-dione is Cn1c2c(c(=O)[nH]c1=O)[N+](C)(CC(O)CO)C=N2.
What is the InChIKey of 7-(2,3-dihydroxypropyl)-3,7-dimethylpurin-7-ium-2,6-dione?
The InChIKey is SDIVBABAYOXNNI-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H14N4O4/c1-13-8-7(9(17)12-10(13)18)14(2,5-11-8)3-6(16)4-15/h5-6,15-16H,3-4H2,1-2H3/p+1.
What are the key properties of 7-(2,3-dihydroxypropyl)-3,7-dimethylpurin-7-ium-2,6-dione?
7-(2,3-dihydroxypropyl)-3,7-dimethylpurin-7-ium-2,6-dione has a molecular weight of 255.25 g/mol, XLogP of -1.96, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,3-dihydroxypropyl)-3,7-dimethylpurin-7-ium-2,6-dione is sourced from PubChem (CID 19917433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).