7,9-dihydro-3H-purine-2,6,8-trione;trihydrate

C5H10N4O6 — CID 172860093

IUPAC7,9-dihydro-3H-purine-2,6,8-trione;trihydrate
SMILESO.O.O.O=c1[nH]c(=O)c2[nH]c(=O)[nH]c2[nH]1
InChIInChI=1S/C5H4N4O3.3H2O/c10-3-1-2(7-4(11)6-1)8-5(12)9-3;;;/h(H4,6,7,8,9,10,11,12);3*1H2
InChIKeyZFRIJRONYQDBHI-UHFFFAOYSA-N
MW222.16 g/mol
LogP-4.24
Rot. Bonds

About 7,9-dihydro-3H-purine-2,6,8-trione;trihydrate

7,9-dihydro-3H-purine-2,6,8-trione;trihydrate (PubChem CID 172860093) has the molecular formula C5H10N4O6 and a molecular weight of 222.16 g/mol. Its IUPAC name is 7,9-dihydro-3H-purine-2,6,8-trione;trihydrate.

Molecular Properties

Compound Name7,9-dihydro-3H-purine-2,6,8-trione;trihydrate
PubChem CID172860093
Molecular FormulaC5H10N4O6
Molecular Weight222.16 g/mol
Exact Mass222.06
IUPAC Name7,9-dihydro-3H-purine-2,6,8-trione;trihydrate
SMILESO.O.O.O=c1[nH]c(=O)c2[nH]c(=O)[nH]c2[nH]1
InChIInChI=1S/C5H4N4O3.3H2O/c10-3-1-2(7-4(11)6-1)8-5(12)9-3;;;/h(H4,6,7,8,9,10,11,12);3*1H2
InChIKeyZFRIJRONYQDBHI-UHFFFAOYSA-N
XLogP-4.24
TPSA208.87 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.16
LogP ≤ 5-4.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7,9-dihydro-3H-purine-2,6,8-trione;trihydrate?
The IUPAC name of 7,9-dihydro-3H-purine-2,6,8-trione;trihydrate (CID 172860093) is 7,9-dihydro-3H-purine-2,6,8-trione;trihydrate.
What is the SMILES notation for 7,9-dihydro-3H-purine-2,6,8-trione;trihydrate?
The canonical SMILES for 7,9-dihydro-3H-purine-2,6,8-trione;trihydrate is O.O.O.O=c1[nH]c(=O)c2[nH]c(=O)[nH]c2[nH]1.
What is the InChIKey of 7,9-dihydro-3H-purine-2,6,8-trione;trihydrate?
The InChIKey is ZFRIJRONYQDBHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N4O3.3H2O/c10-3-1-2(7-4(11)6-1)8-5(12)9-3;;;/h(H4,6,7,8,9,10,11,12);3*1H2.
What are the key properties of 7,9-dihydro-3H-purine-2,6,8-trione;trihydrate?
7,9-dihydro-3H-purine-2,6,8-trione;trihydrate has a molecular weight of 222.16 g/mol, XLogP of -4.24, 0 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,9-dihydro-3H-purine-2,6,8-trione;trihydrate is sourced from PubChem (CID 172860093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).