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

C10H15N4O4+ — CID 76844935

IUPAC1-(2,3-dihydroxypropyl)-3,7-dimethyl-5H-purin-7-ium-2,6-dione
SMILESCN1C(=O)N(CC(O)CO)C(=O)C2C1=NC=[N+]2C
InChIInChI=1S/C10H15N4O4/c1-12-5-11-8-7(12)9(17)14(3-6(16)4-15)10(18)13(8)2/h5-7,15-16H,3-4H2,1-2H3/q+1
InChIKeyPMLUIWHPDPGZQO-UHFFFAOYSA-N
MW255.25 g/mol
LogP-2.32
Rot. Bonds3

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

1-(2,3-dihydroxypropyl)-3,7-dimethyl-5H-purin-7-ium-2,6-dione (PubChem CID 76844935) has the molecular formula C10H15N4O4+ and a molecular weight of 255.25 g/mol. Its IUPAC name is 1-(2,3-dihydroxypropyl)-3,7-dimethyl-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name1-(2,3-dihydroxypropyl)-3,7-dimethyl-5H-purin-7-ium-2,6-dione
PubChem CID76844935
Molecular FormulaC10H15N4O4+
Molecular Weight255.25 g/mol
Exact Mass255.11
IUPAC Name1-(2,3-dihydroxypropyl)-3,7-dimethyl-5H-purin-7-ium-2,6-dione
SMILESCN1C(=O)N(CC(O)CO)C(=O)C2C1=NC=[N+]2C
InChIInChI=1S/C10H15N4O4/c1-12-5-11-8-7(12)9(17)14(3-6(16)4-15)10(18)13(8)2/h5-7,15-16H,3-4H2,1-2H3/q+1
InChIKeyPMLUIWHPDPGZQO-UHFFFAOYSA-N
XLogP-2.32
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.25
LogP ≤ 5-2.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-(2,3-Dihydroxypropyl)-1,3-dimethyl-4,5-dihydropurine-2,6-dione
CID 11608561
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-(2,3-dihydroxypropyl)-4,5-dihydro-3H-purine-2,6-dione
CID 73255469
7-(2-hydroxy-3-morpholin-4-ylpropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione;hydrochloride
CID 73326983
7-(2-hydroxy-3-morpholin-4-ylpropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 73326984
7-(2,3-Dihydroxypropyl)-3-methyl-8-(propan-2-ylamino)-4,5-dihydropurine-2,6-dione
CID 73327274
7-(2,3-dihydroxypropyl)-1,3-dimethyl-8-(propylamino)-5H-purin-7-ium-2,6-dione
CID 73327314
Methylcoffanolamin; Methylcoffanolamine; Rhinoptil
CID 73414693
7-(2,3-dihydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 73753838
7-(2,3-dihydroxypropyl)-1,3-dimethyl-8-[(4-methylpiperidin-1-yl)methyl]-5H-purin-7-ium-2,6-dione
CID 74443585
7-(2,3-dihydroxypropyl)-8-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 74443587

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydroxypropyl)-3,7-dimethyl-5H-purin-7-ium-2,6-dione?
The IUPAC name of 1-(2,3-dihydroxypropyl)-3,7-dimethyl-5H-purin-7-ium-2,6-dione (CID 76844935) is 1-(2,3-dihydroxypropyl)-3,7-dimethyl-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 1-(2,3-dihydroxypropyl)-3,7-dimethyl-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 1-(2,3-dihydroxypropyl)-3,7-dimethyl-5H-purin-7-ium-2,6-dione is CN1C(=O)N(CC(O)CO)C(=O)C2C1=NC=[N+]2C.
What is the InChIKey of 1-(2,3-dihydroxypropyl)-3,7-dimethyl-5H-purin-7-ium-2,6-dione?
The InChIKey is PMLUIWHPDPGZQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N4O4/c1-12-5-11-8-7(12)9(17)14(3-6(16)4-15)10(18)13(8)2/h5-7,15-16H,3-4H2,1-2H3/q+1.
What are the key properties of 1-(2,3-dihydroxypropyl)-3,7-dimethyl-5H-purin-7-ium-2,6-dione?
1-(2,3-dihydroxypropyl)-3,7-dimethyl-5H-purin-7-ium-2,6-dione has a molecular weight of 255.25 g/mol, XLogP of -2.32, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydroxypropyl)-3,7-dimethyl-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 76844935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).