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

C16H18N8O4 — CID 1274111

IUPAC1-[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)ethyl]-3,7-dimethylpurine-2,6-dione
SMILESCn1cnc2c1c(=O)n(CCn1c(=O)c3c(ncn3C)n(C)c1=O)c(=O)n2C
InChIInChI=1S/C16H18N8O4/c1-19-7-17-11-9(19)13(25)23(15(27)21(11)3)5-6-24-14(26)10-12(18-8-20(10)2)22(4)16(24)28/h7-8H,5-6H2,1-4H3
InChIKeyDHOOHIKQTUGDOW-UHFFFAOYSA-N
MW386.37 g/mol
LogP-2.12
Rot. Bonds3

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

1-[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)ethyl]-3,7-dimethylpurine-2,6-dione (PubChem CID 1274111) has the molecular formula C16H18N8O4 and a molecular weight of 386.37 g/mol. Its IUPAC name is 1-[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)ethyl]-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name1-[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)ethyl]-3,7-dimethylpurine-2,6-dione
PubChem CID1274111
Molecular FormulaC16H18N8O4
Molecular Weight386.37 g/mol
Exact Mass386.15
IUPAC Name1-[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)ethyl]-3,7-dimethylpurine-2,6-dione
SMILESCn1cnc2c1c(=O)n(CCn1c(=O)c3c(ncn3C)n(C)c1=O)c(=O)n2C
InChIInChI=1S/C16H18N8O4/c1-19-7-17-11-9(19)13(25)23(15(27)21(11)3)5-6-24-14(26)10-12(18-8-20(10)2)22(4)16(24)28/h7-8H,5-6H2,1-4H3
InChIKeyDHOOHIKQTUGDOW-UHFFFAOYSA-N
XLogP-2.12
TPSA123.64 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.37
LogP ≤ 5-2.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)ethyl]-3,7-dimethylpurine-2,6-dione?
The IUPAC name of 1-[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)ethyl]-3,7-dimethylpurine-2,6-dione (CID 1274111) is 1-[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)ethyl]-3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 1-[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)ethyl]-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for 1-[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)ethyl]-3,7-dimethylpurine-2,6-dione is Cn1cnc2c1c(=O)n(CCn1c(=O)c3c(ncn3C)n(C)c1=O)c(=O)n2C.
What is the InChIKey of 1-[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)ethyl]-3,7-dimethylpurine-2,6-dione?
The InChIKey is DHOOHIKQTUGDOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N8O4/c1-19-7-17-11-9(19)13(25)23(15(27)21(11)3)5-6-24-14(26)10-12(18-8-20(10)2)22(4)16(24)28/h7-8H,5-6H2,1-4H3.
What are the key properties of 1-[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)ethyl]-3,7-dimethylpurine-2,6-dione?
1-[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)ethyl]-3,7-dimethylpurine-2,6-dione has a molecular weight of 386.37 g/mol, XLogP of -2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)ethyl]-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 1274111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).