1,3,7-trimethyl-7H-purin-7-ium-2,6-dione iodide

C8H11IN4O2 — CID 28309

IUPAC1,3,7-trimethyl-7H-purin-7-ium-2,6-dione iodide
SMILESCn1c2c(c(=O)n(C)c1=O)[NH+](C)C=N2.[I-]
InChIInChI=1S/C8H10N4O2.HI/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;/h4H,1-3H3;1H
InChIKeyKBOPLBWQIZNEFF-UHFFFAOYSA-N
MW322.11 g/mol
LogP-5.09
Rot. Bonds

About 1,3,7-trimethyl-7H-purin-7-ium-2,6-dione iodide

1,3,7-trimethyl-7H-purin-7-ium-2,6-dione iodide (PubChem CID 28309) has the molecular formula C8H11IN4O2 and a molecular weight of 322.11 g/mol. Its IUPAC name is 1,3,7-trimethyl-7H-purin-7-ium-2,6-dione iodide.

Molecular Properties

Compound Name1,3,7-trimethyl-7H-purin-7-ium-2,6-dione iodide
PubChem CID28309
Molecular FormulaC8H11IN4O2
Molecular Weight322.11 g/mol
Exact Mass321.99
IUPAC Name1,3,7-trimethyl-7H-purin-7-ium-2,6-dione iodide
SMILESCn1c2c(c(=O)n(C)c1=O)[NH+](C)C=N2.[I-]
InChIInChI=1S/C8H10N4O2.HI/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;/h4H,1-3H3;1H
InChIKeyKBOPLBWQIZNEFF-UHFFFAOYSA-N
XLogP-5.09
TPSA60.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.11
LogP ≤ 5-5.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6,8-Dihydroxypurine
CID 135414099
Methylliberine
CID 15872156
Liberine
CID 46926249
8-Hydroxy-7-methylguanine
CID 135464078
Caffeine bromide
CID 21966
3,7-Dihydro-1,3,7-trimethyl-1H-purine-2,6-dione monohydrochloride
CID 22181
2-amino-7-methyl-8,9-dihydro-1H-purin-6-one
CID 135499688
9-(3-Oxobutyl)-1,7-dihydropurine-6,8-dione
CID 135899066
N-(2,4-diamino-1-methyl-6-oxopyrimidin-5-yl)formamide
CID 333439
7,9-Dimethyl-2-(methylamino)-1,8-dihydropurin-6-one
CID 163105540
2-Amino-7,9-dimethyl-3,8-dihydropurin-6-one
CID 135687059
Purine, 1,6-dihydro-8-hydroxy-1-methyl-6-oxo-
CID 23422308

Frequently Asked Questions

What is the IUPAC name of 1,3,7-trimethyl-7H-purin-7-ium-2,6-dione iodide?
The IUPAC name of 1,3,7-trimethyl-7H-purin-7-ium-2,6-dione iodide (CID 28309) is 1,3,7-trimethyl-7H-purin-7-ium-2,6-dione iodide.
What is the SMILES notation for 1,3,7-trimethyl-7H-purin-7-ium-2,6-dione iodide?
The canonical SMILES for 1,3,7-trimethyl-7H-purin-7-ium-2,6-dione iodide is Cn1c2c(c(=O)n(C)c1=O)[NH+](C)C=N2.[I-].
What is the InChIKey of 1,3,7-trimethyl-7H-purin-7-ium-2,6-dione iodide?
The InChIKey is KBOPLBWQIZNEFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4O2.HI/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;/h4H,1-3H3;1H.
What are the key properties of 1,3,7-trimethyl-7H-purin-7-ium-2,6-dione iodide?
1,3,7-trimethyl-7H-purin-7-ium-2,6-dione iodide has a molecular weight of 322.11 g/mol, XLogP of -5.09, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,7-trimethyl-7H-purin-7-ium-2,6-dione iodide is sourced from PubChem (CID 28309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).