9-(2,4-dioxopyrimidin-1-yl)-3H-purine-2,6-dione

C9H6N6O4 — CID 57167828

IUPAC9-(2,4-dioxopyrimidin-1-yl)-3H-purine-2,6-dione
SMILESO=c1ccn(-n2cnc3c(=O)[nH]c(=O)[nH]c32)c(=O)[nH]1
InChIInChI=1S/C9H6N6O4/c16-4-1-2-14(9(19)11-4)15-3-10-5-6(15)12-8(18)13-7(5)17/h1-3H,(H,11,16,19)(H2,12,13,17,18)
InChIKeyOCUNCFQUCDLTPM-UHFFFAOYSA-N
MW262.19 g/mol
LogP-2.43
Rot. Bonds1

About 9-(2,4-dioxopyrimidin-1-yl)-3H-purine-2,6-dione

9-(2,4-dioxopyrimidin-1-yl)-3H-purine-2,6-dione (PubChem CID 57167828) has the molecular formula C9H6N6O4 and a molecular weight of 262.19 g/mol. Its IUPAC name is 9-(2,4-dioxopyrimidin-1-yl)-3H-purine-2,6-dione.

Molecular Properties

Compound Name9-(2,4-dioxopyrimidin-1-yl)-3H-purine-2,6-dione
PubChem CID57167828
Molecular FormulaC9H6N6O4
Molecular Weight262.19 g/mol
Exact Mass262.05
IUPAC Name9-(2,4-dioxopyrimidin-1-yl)-3H-purine-2,6-dione
SMILESO=c1ccn(-n2cnc3c(=O)[nH]c(=O)[nH]c32)c(=O)[nH]1
InChIInChI=1S/C9H6N6O4/c16-4-1-2-14(9(19)11-4)15-3-10-5-6(15)12-8(18)13-7(5)17/h1-3H,(H,11,16,19)(H2,12,13,17,18)
InChIKeyOCUNCFQUCDLTPM-UHFFFAOYSA-N
XLogP-2.43
TPSA138.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.19
LogP ≤ 5-2.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9-(2,4-dioxopyrimidin-1-yl)-3H-purine-2,6-dione?
The IUPAC name of 9-(2,4-dioxopyrimidin-1-yl)-3H-purine-2,6-dione (CID 57167828) is 9-(2,4-dioxopyrimidin-1-yl)-3H-purine-2,6-dione.
What is the SMILES notation for 9-(2,4-dioxopyrimidin-1-yl)-3H-purine-2,6-dione?
The canonical SMILES for 9-(2,4-dioxopyrimidin-1-yl)-3H-purine-2,6-dione is O=c1ccn(-n2cnc3c(=O)[nH]c(=O)[nH]c32)c(=O)[nH]1.
What is the InChIKey of 9-(2,4-dioxopyrimidin-1-yl)-3H-purine-2,6-dione?
The InChIKey is OCUNCFQUCDLTPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N6O4/c16-4-1-2-14(9(19)11-4)15-3-10-5-6(15)12-8(18)13-7(5)17/h1-3H,(H,11,16,19)(H2,12,13,17,18).
What are the key properties of 9-(2,4-dioxopyrimidin-1-yl)-3H-purine-2,6-dione?
9-(2,4-dioxopyrimidin-1-yl)-3H-purine-2,6-dione has a molecular weight of 262.19 g/mol, XLogP of -2.43, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,4-dioxopyrimidin-1-yl)-3H-purine-2,6-dione is sourced from PubChem (CID 57167828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).