1-[3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl]-3,7-dimethylpurine-2,6-dione

C17H20N8O4 — CID 5025063

IUPAC1-[3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl]-3,7-dimethylpurine-2,6-dione
SMILESCn1cnc2c1c(=O)n(CCCn1c(=O)c3c(ncn3C)n(C)c1=O)c(=O)n2C
InChIInChI=1S/C17H20N8O4/c1-20-8-18-12-10(20)14(26)24(16(28)22(12)3)6-5-7-25-15(27)11-13(19-9-21(11)2)23(4)17(25)29/h8-9H,5-7H2,1-4H3
InChIKeyKEPIKAFUZRKZMT-UHFFFAOYSA-N
MW400.40 g/mol
LogP-1.73
Rot. Bonds4

About 1-[3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl]-3,7-dimethylpurine-2,6-dione

1-[3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl]-3,7-dimethylpurine-2,6-dione (PubChem CID 5025063) has the molecular formula C17H20N8O4 and a molecular weight of 400.40 g/mol. Its IUPAC name is 1-[3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl]-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name1-[3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl]-3,7-dimethylpurine-2,6-dione
PubChem CID5025063
Molecular FormulaC17H20N8O4
Molecular Weight400.40 g/mol
Exact Mass400.16
IUPAC Name1-[3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl]-3,7-dimethylpurine-2,6-dione
SMILESCn1cnc2c1c(=O)n(CCCn1c(=O)c3c(ncn3C)n(C)c1=O)c(=O)n2C
InChIInChI=1S/C17H20N8O4/c1-20-8-18-12-10(20)14(26)24(16(28)22(12)3)6-5-7-25-15(27)11-13(19-9-21(11)2)23(4)17(25)29/h8-9H,5-7H2,1-4H3
InChIKeyKEPIKAFUZRKZMT-UHFFFAOYSA-N
XLogP-1.73
TPSA123.64 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.40
LogP ≤ 5-1.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl]-3,7-dimethylpurine-2,6-dione?
The IUPAC name of 1-[3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl]-3,7-dimethylpurine-2,6-dione (CID 5025063) is 1-[3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl]-3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 1-[3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl]-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for 1-[3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl]-3,7-dimethylpurine-2,6-dione is Cn1cnc2c1c(=O)n(CCCn1c(=O)c3c(ncn3C)n(C)c1=O)c(=O)n2C.
What is the InChIKey of 1-[3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl]-3,7-dimethylpurine-2,6-dione?
The InChIKey is KEPIKAFUZRKZMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N8O4/c1-20-8-18-12-10(20)14(26)24(16(28)22(12)3)6-5-7-25-15(27)11-13(19-9-21(11)2)23(4)17(25)29/h8-9H,5-7H2,1-4H3.
What are the key properties of 1-[3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl]-3,7-dimethylpurine-2,6-dione?
1-[3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl]-3,7-dimethylpurine-2,6-dione has a molecular weight of 400.40 g/mol, XLogP of -1.73, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl]-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 5025063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).