3,7-dihydropurine-2,6-dione;dihydrochloride

C5H6Cl2N4O2 — CID 141330661

IUPAC3,7-dihydropurine-2,6-dione;dihydrochloride
SMILESCl.Cl.O=c1[nH]c(=O)c2[nH]cnc2[nH]1
InChIInChI=1S/C5H4N4O2.2ClH/c10-4-2-3(7-1-6-2)8-5(11)9-4;;/h1H,(H3,6,7,8,9,10,11);2*1H
InChIKeyQCJLNKIGEAZZQI-UHFFFAOYSA-N
MW225.04 g/mol
LogP-0.22
Rot. Bonds

About 3,7-dihydropurine-2,6-dione;dihydrochloride

3,7-dihydropurine-2,6-dione;dihydrochloride (PubChem CID 141330661) has the molecular formula C5H6Cl2N4O2 and a molecular weight of 225.04 g/mol. Its IUPAC name is 3,7-dihydropurine-2,6-dione;dihydrochloride.

Molecular Properties

Compound Name3,7-dihydropurine-2,6-dione;dihydrochloride
PubChem CID141330661
Molecular FormulaC5H6Cl2N4O2
Molecular Weight225.04 g/mol
Exact Mass223.99
IUPAC Name3,7-dihydropurine-2,6-dione;dihydrochloride
SMILESCl.Cl.O=c1[nH]c(=O)c2[nH]cnc2[nH]1
InChIInChI=1S/C5H4N4O2.2ClH/c10-4-2-3(7-1-6-2)8-5(11)9-4;;/h1H,(H3,6,7,8,9,10,11);2*1H
InChIKeyQCJLNKIGEAZZQI-UHFFFAOYSA-N
XLogP-0.22
TPSA94.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.04
LogP ≤ 5-0.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,7-dihydropurine-2,6-dione;dihydrochloride?
The IUPAC name of 3,7-dihydropurine-2,6-dione;dihydrochloride (CID 141330661) is 3,7-dihydropurine-2,6-dione;dihydrochloride.
What is the SMILES notation for 3,7-dihydropurine-2,6-dione;dihydrochloride?
The canonical SMILES for 3,7-dihydropurine-2,6-dione;dihydrochloride is Cl.Cl.O=c1[nH]c(=O)c2[nH]cnc2[nH]1.
What is the InChIKey of 3,7-dihydropurine-2,6-dione;dihydrochloride?
The InChIKey is QCJLNKIGEAZZQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N4O2.2ClH/c10-4-2-3(7-1-6-2)8-5(11)9-4;;/h1H,(H3,6,7,8,9,10,11);2*1H.
What are the key properties of 3,7-dihydropurine-2,6-dione;dihydrochloride?
3,7-dihydropurine-2,6-dione;dihydrochloride has a molecular weight of 225.04 g/mol, XLogP of -0.22, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dihydropurine-2,6-dione;dihydrochloride is sourced from PubChem (CID 141330661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).