1-methyl-9-[1-methyl-3-(2-methylpropyl)-2,6-dioxopurin-9-yl]-3-(2-methylpropyl)purine-2,6-dione

C20H26N8O4 — CID 91274413

IUPAC1-methyl-9-[1-methyl-3-(2-methylpropyl)-2,6-dioxopurin-9-yl]-3-(2-methylpropyl)purine-2,6-dione
SMILESCC(C)Cn1c(=O)n(C)c(=O)c2ncn(-n3cnc4c(=O)n(C)c(=O)n(CC(C)C)c43)c21
InChIInChI=1S/C20H26N8O4/c1-11(2)7-25-15-13(17(29)23(5)19(25)31)21-9-27(15)28-10-22-14-16(28)26(8-12(3)4)20(32)24(6)18(14)30/h9-12H,7-8H2,1-6H3
InChIKeyVEQHAROUXJEKIV-UHFFFAOYSA-N
MW442.48 g/mol
LogP-0.27
Rot. Bonds5

About 1-methyl-9-[1-methyl-3-(2-methylpropyl)-2,6-dioxopurin-9-yl]-3-(2-methylpropyl)purine-2,6-dione

1-methyl-9-[1-methyl-3-(2-methylpropyl)-2,6-dioxopurin-9-yl]-3-(2-methylpropyl)purine-2,6-dione (PubChem CID 91274413) has the molecular formula C20H26N8O4 and a molecular weight of 442.48 g/mol. Its IUPAC name is 1-methyl-9-[1-methyl-3-(2-methylpropyl)-2,6-dioxopurin-9-yl]-3-(2-methylpropyl)purine-2,6-dione.

Molecular Properties

Compound Name1-methyl-9-[1-methyl-3-(2-methylpropyl)-2,6-dioxopurin-9-yl]-3-(2-methylpropyl)purine-2,6-dione
PubChem CID91274413
Molecular FormulaC20H26N8O4
Molecular Weight442.48 g/mol
Exact Mass442.21
IUPAC Name1-methyl-9-[1-methyl-3-(2-methylpropyl)-2,6-dioxopurin-9-yl]-3-(2-methylpropyl)purine-2,6-dione
SMILESCC(C)Cn1c(=O)n(C)c(=O)c2ncn(-n3cnc4c(=O)n(C)c(=O)n(CC(C)C)c43)c21
InChIInChI=1S/C20H26N8O4/c1-11(2)7-25-15-13(17(29)23(5)19(25)31)21-9-27(15)28-10-22-14-16(28)26(8-12(3)4)20(32)24(6)18(14)30/h9-12H,7-8H2,1-6H3
InChIKeyVEQHAROUXJEKIV-UHFFFAOYSA-N
XLogP-0.27
TPSA123.64 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.48
LogP ≤ 5-0.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-9-[1-methyl-3-(2-methylpropyl)-2,6-dioxopurin-9-yl]-3-(2-methylpropyl)purine-2,6-dione?
The IUPAC name of 1-methyl-9-[1-methyl-3-(2-methylpropyl)-2,6-dioxopurin-9-yl]-3-(2-methylpropyl)purine-2,6-dione (CID 91274413) is 1-methyl-9-[1-methyl-3-(2-methylpropyl)-2,6-dioxopurin-9-yl]-3-(2-methylpropyl)purine-2,6-dione.
What is the SMILES notation for 1-methyl-9-[1-methyl-3-(2-methylpropyl)-2,6-dioxopurin-9-yl]-3-(2-methylpropyl)purine-2,6-dione?
The canonical SMILES for 1-methyl-9-[1-methyl-3-(2-methylpropyl)-2,6-dioxopurin-9-yl]-3-(2-methylpropyl)purine-2,6-dione is CC(C)Cn1c(=O)n(C)c(=O)c2ncn(-n3cnc4c(=O)n(C)c(=O)n(CC(C)C)c43)c21.
What is the InChIKey of 1-methyl-9-[1-methyl-3-(2-methylpropyl)-2,6-dioxopurin-9-yl]-3-(2-methylpropyl)purine-2,6-dione?
The InChIKey is VEQHAROUXJEKIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N8O4/c1-11(2)7-25-15-13(17(29)23(5)19(25)31)21-9-27(15)28-10-22-14-16(28)26(8-12(3)4)20(32)24(6)18(14)30/h9-12H,7-8H2,1-6H3.
What are the key properties of 1-methyl-9-[1-methyl-3-(2-methylpropyl)-2,6-dioxopurin-9-yl]-3-(2-methylpropyl)purine-2,6-dione?
1-methyl-9-[1-methyl-3-(2-methylpropyl)-2,6-dioxopurin-9-yl]-3-(2-methylpropyl)purine-2,6-dione has a molecular weight of 442.48 g/mol, XLogP of -0.27, 5 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-9-[1-methyl-3-(2-methylpropyl)-2,6-dioxopurin-9-yl]-3-(2-methylpropyl)purine-2,6-dione is sourced from PubChem (CID 91274413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).