9-(1,7-dimethyl-2,6-dioxo-3,8-dihydropurin-9-yl)-3-methylpurine-2,6-dione

C13H14N8O4 — CID 91509204

IUPAC9-(1,7-dimethyl-2,6-dioxo-3,8-dihydropurin-9-yl)-3-methylpurine-2,6-dione
SMILESCN1CN(n2cnc3c(=O)[nH]c(=O)n(C)c32)c2[nH]c(=O)n(C)c(=O)c21
InChIInChI=1S/C13H14N8O4/c1-17-5-21(8-7(17)11(23)19(3)12(24)15-8)20-4-14-6-9(22)16-13(25)18(2)10(6)20/h4H,5H2,1-3H3,(H,15,24)(H,16,22,25)
InChIKeyNQDZQGWBUYMVSB-UHFFFAOYSA-N
MW346.31 g/mol
LogP-2.51
Rot. Bonds1

About 9-(1,7-dimethyl-2,6-dioxo-3,8-dihydropurin-9-yl)-3-methylpurine-2,6-dione

9-(1,7-dimethyl-2,6-dioxo-3,8-dihydropurin-9-yl)-3-methylpurine-2,6-dione (PubChem CID 91509204) has the molecular formula C13H14N8O4 and a molecular weight of 346.31 g/mol. Its IUPAC name is 9-(1,7-dimethyl-2,6-dioxo-3,8-dihydropurin-9-yl)-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name9-(1,7-dimethyl-2,6-dioxo-3,8-dihydropurin-9-yl)-3-methylpurine-2,6-dione
PubChem CID91509204
Molecular FormulaC13H14N8O4
Molecular Weight346.31 g/mol
Exact Mass346.11
IUPAC Name9-(1,7-dimethyl-2,6-dioxo-3,8-dihydropurin-9-yl)-3-methylpurine-2,6-dione
SMILESCN1CN(n2cnc3c(=O)[nH]c(=O)n(C)c32)c2[nH]c(=O)n(C)c(=O)c21
InChIInChI=1S/C13H14N8O4/c1-17-5-21(8-7(17)11(23)19(3)12(24)15-8)20-4-14-6-9(22)16-13(25)18(2)10(6)20/h4H,5H2,1-3H3,(H,15,24)(H,16,22,25)
InChIKeyNQDZQGWBUYMVSB-UHFFFAOYSA-N
XLogP-2.51
TPSA134.02 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.31
LogP ≤ 5-2.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 9-(1,7-dimethyl-2,6-dioxo-3,8-dihydropurin-9-yl)-3-methylpurine-2,6-dione?
The IUPAC name of 9-(1,7-dimethyl-2,6-dioxo-3,8-dihydropurin-9-yl)-3-methylpurine-2,6-dione (CID 91509204) is 9-(1,7-dimethyl-2,6-dioxo-3,8-dihydropurin-9-yl)-3-methylpurine-2,6-dione.
What is the SMILES notation for 9-(1,7-dimethyl-2,6-dioxo-3,8-dihydropurin-9-yl)-3-methylpurine-2,6-dione?
The canonical SMILES for 9-(1,7-dimethyl-2,6-dioxo-3,8-dihydropurin-9-yl)-3-methylpurine-2,6-dione is CN1CN(n2cnc3c(=O)[nH]c(=O)n(C)c32)c2[nH]c(=O)n(C)c(=O)c21.
What is the InChIKey of 9-(1,7-dimethyl-2,6-dioxo-3,8-dihydropurin-9-yl)-3-methylpurine-2,6-dione?
The InChIKey is NQDZQGWBUYMVSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N8O4/c1-17-5-21(8-7(17)11(23)19(3)12(24)15-8)20-4-14-6-9(22)16-13(25)18(2)10(6)20/h4H,5H2,1-3H3,(H,15,24)(H,16,22,25).
What are the key properties of 9-(1,7-dimethyl-2,6-dioxo-3,8-dihydropurin-9-yl)-3-methylpurine-2,6-dione?
9-(1,7-dimethyl-2,6-dioxo-3,8-dihydropurin-9-yl)-3-methylpurine-2,6-dione has a molecular weight of 346.31 g/mol, XLogP of -2.51, 1 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1,7-dimethyl-2,6-dioxo-3,8-dihydropurin-9-yl)-3-methylpurine-2,6-dione is sourced from PubChem (CID 91509204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).