3,7-dimethyl-1-[3-(3-methyl-2,6-dioxo-7H-purin-1-yl)propyl]purine-2,6-dione

C16H18N8O4 — CID 15602759

IUPAC3,7-dimethyl-1-[3-(3-methyl-2,6-dioxo-7H-purin-1-yl)propyl]purine-2,6-dione
SMILESCn1cnc2c1c(=O)n(CCCn1c(=O)c3[nH]cnc3n(C)c1=O)c(=O)n2C
InChIInChI=1S/C16H18N8O4/c1-20-8-19-12-10(20)14(26)24(16(28)22(12)3)6-4-5-23-13(25)9-11(18-7-17-9)21(2)15(23)27/h7-8H,4-6H2,1-3H3,(H,17,18)
InChIKeyPUHJHZQYIBJCSQ-UHFFFAOYSA-N
MW386.37 g/mol
LogP-1.74
Rot. Bonds4

About 3,7-dimethyl-1-[3-(3-methyl-2,6-dioxo-7H-purin-1-yl)propyl]purine-2,6-dione

3,7-dimethyl-1-[3-(3-methyl-2,6-dioxo-7H-purin-1-yl)propyl]purine-2,6-dione (PubChem CID 15602759) has the molecular formula C16H18N8O4 and a molecular weight of 386.37 g/mol. Its IUPAC name is 3,7-dimethyl-1-[3-(3-methyl-2,6-dioxo-7H-purin-1-yl)propyl]purine-2,6-dione.

Molecular Properties

Compound Name3,7-dimethyl-1-[3-(3-methyl-2,6-dioxo-7H-purin-1-yl)propyl]purine-2,6-dione
PubChem CID15602759
Molecular FormulaC16H18N8O4
Molecular Weight386.37 g/mol
Exact Mass386.15
IUPAC Name3,7-dimethyl-1-[3-(3-methyl-2,6-dioxo-7H-purin-1-yl)propyl]purine-2,6-dione
SMILESCn1cnc2c1c(=O)n(CCCn1c(=O)c3[nH]cnc3n(C)c1=O)c(=O)n2C
InChIInChI=1S/C16H18N8O4/c1-20-8-19-12-10(20)14(26)24(16(28)22(12)3)6-4-5-23-13(25)9-11(18-7-17-9)21(2)15(23)27/h7-8H,4-6H2,1-3H3,(H,17,18)
InChIKeyPUHJHZQYIBJCSQ-UHFFFAOYSA-N
XLogP-1.74
TPSA134.50 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.37
LogP ≤ 5-1.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-1-[3-(3-methyl-2,6-dioxo-7H-purin-1-yl)propyl]purine-2,6-dione?
The IUPAC name of 3,7-dimethyl-1-[3-(3-methyl-2,6-dioxo-7H-purin-1-yl)propyl]purine-2,6-dione (CID 15602759) is 3,7-dimethyl-1-[3-(3-methyl-2,6-dioxo-7H-purin-1-yl)propyl]purine-2,6-dione.
What is the SMILES notation for 3,7-dimethyl-1-[3-(3-methyl-2,6-dioxo-7H-purin-1-yl)propyl]purine-2,6-dione?
The canonical SMILES for 3,7-dimethyl-1-[3-(3-methyl-2,6-dioxo-7H-purin-1-yl)propyl]purine-2,6-dione is Cn1cnc2c1c(=O)n(CCCn1c(=O)c3[nH]cnc3n(C)c1=O)c(=O)n2C.
What is the InChIKey of 3,7-dimethyl-1-[3-(3-methyl-2,6-dioxo-7H-purin-1-yl)propyl]purine-2,6-dione?
The InChIKey is PUHJHZQYIBJCSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N8O4/c1-20-8-19-12-10(20)14(26)24(16(28)22(12)3)6-4-5-23-13(25)9-11(18-7-17-9)21(2)15(23)27/h7-8H,4-6H2,1-3H3,(H,17,18).
What are the key properties of 3,7-dimethyl-1-[3-(3-methyl-2,6-dioxo-7H-purin-1-yl)propyl]purine-2,6-dione?
3,7-dimethyl-1-[3-(3-methyl-2,6-dioxo-7H-purin-1-yl)propyl]purine-2,6-dione has a molecular weight of 386.37 g/mol, XLogP of -1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-1-[3-(3-methyl-2,6-dioxo-7H-purin-1-yl)propyl]purine-2,6-dione is sourced from PubChem (CID 15602759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).