6,8-dioxo-7,9-dihydro-1H-purin-2-olate

C5H3N4O3- — CID 135459889

IUPAC6,8-dioxo-7,9-dihydro-1H-purin-2-olate
SMILESO=c1[nH]c2nc([O-])[nH]c(=O)c2[nH]1
InChIInChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)/p-1
InChIKeyLEHOTFFKMJEONL-UHFFFAOYSA-M
MW167.10 g/mol
LogP-1.99
Rot. Bonds

About 6,8-dioxo-7,9-dihydro-1H-purin-2-olate

6,8-dioxo-7,9-dihydro-1H-purin-2-olate (PubChem CID 135459889) has the molecular formula C5H3N4O3- and a molecular weight of 167.10 g/mol. Its IUPAC name is 6,8-dioxo-7,9-dihydro-1H-purin-2-olate.

Molecular Properties

Compound Name6,8-dioxo-7,9-dihydro-1H-purin-2-olate
PubChem CID135459889
Molecular FormulaC5H3N4O3-
Molecular Weight167.10 g/mol
Exact Mass167.02
IUPAC Name6,8-dioxo-7,9-dihydro-1H-purin-2-olate
SMILESO=c1[nH]c2nc([O-])[nH]c(=O)c2[nH]1
InChIInChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)/p-1
InChIKeyLEHOTFFKMJEONL-UHFFFAOYSA-M
XLogP-1.99
TPSA117.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.10
LogP ≤ 5-1.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6,8-dioxo-7,9-dihydro-1H-purin-2-olate?
The IUPAC name of 6,8-dioxo-7,9-dihydro-1H-purin-2-olate (CID 135459889) is 6,8-dioxo-7,9-dihydro-1H-purin-2-olate.
What is the SMILES notation for 6,8-dioxo-7,9-dihydro-1H-purin-2-olate?
The canonical SMILES for 6,8-dioxo-7,9-dihydro-1H-purin-2-olate is O=c1[nH]c2nc([O-])[nH]c(=O)c2[nH]1.
What is the InChIKey of 6,8-dioxo-7,9-dihydro-1H-purin-2-olate?
The InChIKey is LEHOTFFKMJEONL-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)/p-1.
What are the key properties of 6,8-dioxo-7,9-dihydro-1H-purin-2-olate?
6,8-dioxo-7,9-dihydro-1H-purin-2-olate has a molecular weight of 167.10 g/mol, XLogP of -1.99, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dioxo-7,9-dihydro-1H-purin-2-olate is sourced from PubChem (CID 135459889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).