9-(2,6-dioxo-3H-purin-9-yl)-3H-purine-2,6-dione

C10H6N8O4 — CID 57111364

IUPAC9-(2,6-dioxo-3H-purin-9-yl)-3H-purine-2,6-dione
SMILESO=c1[nH]c(=O)c2ncn(-n3cnc4c(=O)[nH]c(=O)[nH]c43)c2[nH]1
InChIInChI=1S/C10H6N8O4/c19-7-3-5(13-9(21)15-7)17(1-11-3)18-2-12-4-6(18)14-10(22)16-8(4)20/h1-2H,(H2,13,15,19,21)(H2,14,16,20,22)
InChIKeyLLFQXBCTHVBLEI-UHFFFAOYSA-N
MW302.21 g/mol
LogP-2.55
Rot. Bonds1

About 9-(2,6-dioxo-3H-purin-9-yl)-3H-purine-2,6-dione

9-(2,6-dioxo-3H-purin-9-yl)-3H-purine-2,6-dione (PubChem CID 57111364) has the molecular formula C10H6N8O4 and a molecular weight of 302.21 g/mol. Its IUPAC name is 9-(2,6-dioxo-3H-purin-9-yl)-3H-purine-2,6-dione.

Molecular Properties

Compound Name9-(2,6-dioxo-3H-purin-9-yl)-3H-purine-2,6-dione
PubChem CID57111364
Molecular FormulaC10H6N8O4
Molecular Weight302.21 g/mol
Exact Mass302.05
IUPAC Name9-(2,6-dioxo-3H-purin-9-yl)-3H-purine-2,6-dione
SMILESO=c1[nH]c(=O)c2ncn(-n3cnc4c(=O)[nH]c(=O)[nH]c43)c2[nH]1
InChIInChI=1S/C10H6N8O4/c19-7-3-5(13-9(21)15-7)17(1-11-3)18-2-12-4-6(18)14-10(22)16-8(4)20/h1-2H,(H2,13,15,19,21)(H2,14,16,20,22)
InChIKeyLLFQXBCTHVBLEI-UHFFFAOYSA-N
XLogP-2.55
TPSA167.08 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.21
LogP ≤ 5-2.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 9-(2,6-dioxo-3H-purin-9-yl)-3H-purine-2,6-dione?
The IUPAC name of 9-(2,6-dioxo-3H-purin-9-yl)-3H-purine-2,6-dione (CID 57111364) is 9-(2,6-dioxo-3H-purin-9-yl)-3H-purine-2,6-dione.
What is the SMILES notation for 9-(2,6-dioxo-3H-purin-9-yl)-3H-purine-2,6-dione?
The canonical SMILES for 9-(2,6-dioxo-3H-purin-9-yl)-3H-purine-2,6-dione is O=c1[nH]c(=O)c2ncn(-n3cnc4c(=O)[nH]c(=O)[nH]c43)c2[nH]1.
What is the InChIKey of 9-(2,6-dioxo-3H-purin-9-yl)-3H-purine-2,6-dione?
The InChIKey is LLFQXBCTHVBLEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6N8O4/c19-7-3-5(13-9(21)15-7)17(1-11-3)18-2-12-4-6(18)14-10(22)16-8(4)20/h1-2H,(H2,13,15,19,21)(H2,14,16,20,22).
What are the key properties of 9-(2,6-dioxo-3H-purin-9-yl)-3H-purine-2,6-dione?
9-(2,6-dioxo-3H-purin-9-yl)-3H-purine-2,6-dione has a molecular weight of 302.21 g/mol, XLogP of -2.55, 1 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,6-dioxo-3H-purin-9-yl)-3H-purine-2,6-dione is sourced from PubChem (CID 57111364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).