7-(2,3-dihydroxypropyl)-1,3-dimethyl-8-(methylamino)-5H-purin-7-ium-2,6-dione

C11H18N5O4+ — CID 74806807

IUPAC7-(2,3-dihydroxypropyl)-1,3-dimethyl-8-(methylamino)-5H-purin-7-ium-2,6-dione
SMILESCNC1=[N+](CC(O)CO)C2C(=O)N(C)C(=O)N(C)C2=N1
InChIInChI=1S/C11H17N5O4/c1-12-10-13-8-7(16(10)4-6(18)5-17)9(19)15(3)11(20)14(8)2/h6-7,17-18H,4-5H2,1-3H3/p+1
InChIKeyXRVOCXJKNKCLKE-UHFFFAOYSA-O
MW284.30 g/mol
LogP-2.77
Rot. Bonds3

About 7-(2,3-dihydroxypropyl)-1,3-dimethyl-8-(methylamino)-5H-purin-7-ium-2,6-dione

7-(2,3-dihydroxypropyl)-1,3-dimethyl-8-(methylamino)-5H-purin-7-ium-2,6-dione (PubChem CID 74806807) has the molecular formula C11H18N5O4+ and a molecular weight of 284.30 g/mol. Its IUPAC name is 7-(2,3-dihydroxypropyl)-1,3-dimethyl-8-(methylamino)-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name7-(2,3-dihydroxypropyl)-1,3-dimethyl-8-(methylamino)-5H-purin-7-ium-2,6-dione
PubChem CID74806807
Molecular FormulaC11H18N5O4+
Molecular Weight284.30 g/mol
Exact Mass284.14
IUPAC Name7-(2,3-dihydroxypropyl)-1,3-dimethyl-8-(methylamino)-5H-purin-7-ium-2,6-dione
SMILESCNC1=[N+](CC(O)CO)C2C(=O)N(C)C(=O)N(C)C2=N1
InChIInChI=1S/C11H17N5O4/c1-12-10-13-8-7(16(10)4-6(18)5-17)9(19)15(3)11(20)14(8)2/h6-7,17-18H,4-5H2,1-3H3/p+1
InChIKeyXRVOCXJKNKCLKE-UHFFFAOYSA-O
XLogP-2.77
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.30
LogP ≤ 5-2.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[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-Hydroxypropyl)-3-methyl-8-(propan-2-ylamino)-4,5-dihydropurine-2,6-dione
CID 73327267
7-(2,3-Dihydroxypropyl)-3-methyl-8-(propan-2-ylamino)-4,5-dihydropurine-2,6-dione
CID 73327274
7-(2-Hydroxy-3-propan-2-yloxypropyl)-3-methyl-8-(propan-2-ylamino)-4,5-dihydropurine-2,6-dione
CID 73327275
8-(2-hydroxyethylamino)-1,3-dimethyl-7-(2-methylpropyl)-5H-purin-7-ium-2,6-dione
CID 73327307
8-(3-hydroxypropylamino)-1,3-dimethyl-7-(2-methylpropyl)-5H-purin-7-ium-2,6-dione
CID 73327308
8-(2-hydroxypropylamino)-1,3-dimethyl-7-(2-methylpropyl)-5H-purin-7-ium-2,6-dione
CID 73327309
7-(2,3-dihydroxypropyl)-1,3-dimethyl-8-(propylamino)-5H-purin-7-ium-2,6-dione
CID 73327314
8-(Butan-2-ylamino)-7-(2-hydroxypropyl)-3-methyl-4,5-dihydropurine-2,6-dione
CID 73327836
7-(2,3-dihydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 73753838

Frequently Asked Questions

What is the IUPAC name of 7-(2,3-dihydroxypropyl)-1,3-dimethyl-8-(methylamino)-5H-purin-7-ium-2,6-dione?
The IUPAC name of 7-(2,3-dihydroxypropyl)-1,3-dimethyl-8-(methylamino)-5H-purin-7-ium-2,6-dione (CID 74806807) is 7-(2,3-dihydroxypropyl)-1,3-dimethyl-8-(methylamino)-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 7-(2,3-dihydroxypropyl)-1,3-dimethyl-8-(methylamino)-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 7-(2,3-dihydroxypropyl)-1,3-dimethyl-8-(methylamino)-5H-purin-7-ium-2,6-dione is CNC1=[N+](CC(O)CO)C2C(=O)N(C)C(=O)N(C)C2=N1.
What is the InChIKey of 7-(2,3-dihydroxypropyl)-1,3-dimethyl-8-(methylamino)-5H-purin-7-ium-2,6-dione?
The InChIKey is XRVOCXJKNKCLKE-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H17N5O4/c1-12-10-13-8-7(16(10)4-6(18)5-17)9(19)15(3)11(20)14(8)2/h6-7,17-18H,4-5H2,1-3H3/p+1.
What are the key properties of 7-(2,3-dihydroxypropyl)-1,3-dimethyl-8-(methylamino)-5H-purin-7-ium-2,6-dione?
7-(2,3-dihydroxypropyl)-1,3-dimethyl-8-(methylamino)-5H-purin-7-ium-2,6-dione has a molecular weight of 284.30 g/mol, XLogP of -2.77, 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)-1,3-dimethyl-8-(methylamino)-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 74806807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).