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

C12H17N4O4+ — CID 75608984

IUPAC8-(hydroxymethyl)-1,3-dimethyl-7-(3-oxobutyl)-5H-purin-7-ium-2,6-dione
SMILESCC(=O)CC[N+]1=C(CO)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C12H17N4O4/c1-7(18)4-5-16-8(6-17)13-10-9(16)11(19)15(3)12(20)14(10)2/h9,17H,4-6H2,1-3H3/q+1
InChIKeyZEIZEQUBABOWRN-UHFFFAOYSA-N
MW281.29 g/mol
LogP-1.33
Rot. Bonds4

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

8-(hydroxymethyl)-1,3-dimethyl-7-(3-oxobutyl)-5H-purin-7-ium-2,6-dione (PubChem CID 75608984) has the molecular formula C12H17N4O4+ and a molecular weight of 281.29 g/mol. Its IUPAC name is 8-(hydroxymethyl)-1,3-dimethyl-7-(3-oxobutyl)-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name8-(hydroxymethyl)-1,3-dimethyl-7-(3-oxobutyl)-5H-purin-7-ium-2,6-dione
PubChem CID75608984
Molecular FormulaC12H17N4O4+
Molecular Weight281.29 g/mol
Exact Mass281.12
IUPAC Name8-(hydroxymethyl)-1,3-dimethyl-7-(3-oxobutyl)-5H-purin-7-ium-2,6-dione
SMILESCC(=O)CC[N+]1=C(CO)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C12H17N4O4/c1-7(18)4-5-16-8(6-17)13-10-9(16)11(19)15(3)12(20)14(10)2/h9,17H,4-6H2,1-3H3/q+1
InChIKeyZEIZEQUBABOWRN-UHFFFAOYSA-N
XLogP-1.33
TPSA93.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.29
LogP ≤ 5-1.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

8-bromo-7-(2-hydroxyethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 85289440
1,3-dimethyl-7-(2-oxopropyl)-5H-purin-7-ium-2,6-dione
CID 78180831
8-bromo-1,3-dimethyl-7-propyl-5H-purin-7-ium-2,6-dione
CID 78203575
8-[(dibenzylamino)methyl]-7-(3-hydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 74740420
1,3-dimethyl-8-(morpholin-4-ylmethyl)-7-propyl-5H-purin-7-ium-2,6-dione
CID 74770872
1,3-dimethyl-7-(2-morpholin-4-ylethyl)-8-(morpholin-4-ylmethyl)-5H-purin-7-ium-2,6-dione
CID 78202843
8-[(4-ethylpiperazin-1-yl)methyl]-1,3-dimethyl-7-(3-methylbutyl)-5H-purin-7-ium-2,6-dione
CID 75689041
1,3-dimethyl-7-(3-methylbutyl)-8-(piperidin-1-ylmethyl)-5H-purin-7-ium-2,6-dione
CID 78295938
2-[1,3-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide
CID 74549143
7-butyl-1,3-dimethyl-8-[(4-methylpiperidin-1-yl)methyl]-5H-purin-7-ium-2,6-dione
CID 74483300
7-(2,3-dihydroxypropyl)-8-hydrazinyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 78227579
8-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-7-(3-hydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 78296192

Frequently Asked Questions

What is the IUPAC name of 8-(hydroxymethyl)-1,3-dimethyl-7-(3-oxobutyl)-5H-purin-7-ium-2,6-dione?
The IUPAC name of 8-(hydroxymethyl)-1,3-dimethyl-7-(3-oxobutyl)-5H-purin-7-ium-2,6-dione (CID 75608984) is 8-(hydroxymethyl)-1,3-dimethyl-7-(3-oxobutyl)-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 8-(hydroxymethyl)-1,3-dimethyl-7-(3-oxobutyl)-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 8-(hydroxymethyl)-1,3-dimethyl-7-(3-oxobutyl)-5H-purin-7-ium-2,6-dione is CC(=O)CC[N+]1=C(CO)N=C2C1C(=O)N(C)C(=O)N2C.
What is the InChIKey of 8-(hydroxymethyl)-1,3-dimethyl-7-(3-oxobutyl)-5H-purin-7-ium-2,6-dione?
The InChIKey is ZEIZEQUBABOWRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N4O4/c1-7(18)4-5-16-8(6-17)13-10-9(16)11(19)15(3)12(20)14(10)2/h9,17H,4-6H2,1-3H3/q+1.
What are the key properties of 8-(hydroxymethyl)-1,3-dimethyl-7-(3-oxobutyl)-5H-purin-7-ium-2,6-dione?
8-(hydroxymethyl)-1,3-dimethyl-7-(3-oxobutyl)-5H-purin-7-ium-2,6-dione has a molecular weight of 281.29 g/mol, XLogP of -1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(hydroxymethyl)-1,3-dimethyl-7-(3-oxobutyl)-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 75608984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).