1,3-dimethyl-7H-purine-2,6-dione;molecular iodine

C7H8I2N4O2 — CID 160576225

IUPAC1,3-dimethyl-7H-purine-2,6-dione;molecular iodine
SMILESCn1c(=O)c2[nH]cnc2n(C)c1=O.II
InChIInChI=1S/C7H8N4O2.I2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;1-2/h3H,1-2H3,(H,8,9);
InChIKeyRBELZENOHYPREJ-UHFFFAOYSA-N
MW433.98 g/mol
LogP0.73
Rot. Bonds

About 1,3-dimethyl-7H-purine-2,6-dione;molecular iodine

1,3-dimethyl-7H-purine-2,6-dione;molecular iodine (PubChem CID 160576225) has the molecular formula C7H8I2N4O2 and a molecular weight of 433.98 g/mol. Its IUPAC name is 1,3-dimethyl-7H-purine-2,6-dione;molecular iodine.

Molecular Properties

Compound Name1,3-dimethyl-7H-purine-2,6-dione;molecular iodine
PubChem CID160576225
Molecular FormulaC7H8I2N4O2
Molecular Weight433.98 g/mol
Exact Mass433.87
IUPAC Name1,3-dimethyl-7H-purine-2,6-dione;molecular iodine
SMILESCn1c(=O)c2[nH]cnc2n(C)c1=O.II
InChIInChI=1S/C7H8N4O2.I2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;1-2/h3H,1-2H3,(H,8,9);
InChIKeyRBELZENOHYPREJ-UHFFFAOYSA-N
XLogP0.73
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.98
LogP ≤ 50.73
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

bis(1,3-dimethyl-7H-purine-2,6-dione);ethane-1,2-diamine;tetrahydrate
CID 157010711
acetic acid;1,3-dimethyl-7H-purine-2,6-dione;methanamine
CID 174694484
1,3-dimethyl-7H-purine-2,6-dione;hydroxysilane;methyl acetate
CID 173336645
bis(1,3-dimethyl-7H-purine-2,6-dione);tetrakis(1-oxonioethylideneoxidanium);bis(rhodium(2+))
CID 5150358
1,3-dimethyl-6-sulfinyl-7H-purin-2-one
CID 607238
sodium;1,3-dimethyl-7H-purine-2,6-dione;2-hydroxybenzoate
CID 69117889
1,3-dimethyl-7H-purine-2,6-dione;2-(1H-imidazol-5-yl)ethanamine;osmium;hydrate
CID 173170169
1-(3-aminopropyl)-3-methyl-7H-purine-2,6-dione
CID 57349183
1-methyl-3-(2-methylpropanoyl)-7H-purine-2,6-dione
CID 21195478
(2R)-2-acetamido-3-sulfanylpropanoic acid;1,3-dimethyl-7H-purine-2,6-dione
CID 54576064
8-deuterio-1-methyl-3-(trideuteriomethyl)-7H-purine-2,6-dione
CID 45280708
1-(2,6-dimethylheptan-4-yl)-3-methyl-7H-purine-2,6-dione
CID 174592039

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7H-purine-2,6-dione;molecular iodine?
The IUPAC name of 1,3-dimethyl-7H-purine-2,6-dione;molecular iodine (CID 160576225) is 1,3-dimethyl-7H-purine-2,6-dione;molecular iodine.
What is the SMILES notation for 1,3-dimethyl-7H-purine-2,6-dione;molecular iodine?
The canonical SMILES for 1,3-dimethyl-7H-purine-2,6-dione;molecular iodine is Cn1c(=O)c2[nH]cnc2n(C)c1=O.II.
What is the InChIKey of 1,3-dimethyl-7H-purine-2,6-dione;molecular iodine?
The InChIKey is RBELZENOHYPREJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N4O2.I2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;1-2/h3H,1-2H3,(H,8,9);.
What are the key properties of 1,3-dimethyl-7H-purine-2,6-dione;molecular iodine?
1,3-dimethyl-7H-purine-2,6-dione;molecular iodine has a molecular weight of 433.98 g/mol, XLogP of 0.73, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7H-purine-2,6-dione;molecular iodine is sourced from PubChem (CID 160576225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).