2-[2-acetyloxyethyl-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)amino]ethyl acetate

C16H23N5O6 — CID 3077673

IUPAC2-[2-acetyloxyethyl-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)amino]ethyl acetate
SMILESCC(=O)OCCN(CCOC(C)=O)c1nc2c(c(=O)n(C)c(=O)n2C)n1C
InChIInChI=1S/C16H23N5O6/c1-10(22)26-8-6-21(7-9-27-11(2)23)15-17-13-12(18(15)3)14(24)20(5)16(25)19(13)4/h6-9H2,1-5H3
InChIKeyZAFKCZSGQZIQED-UHFFFAOYSA-N
MW381.39 g/mol
LogP-1.10
Rot. Bonds7

About 2-[2-acetyloxyethyl-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)amino]ethyl acetate

2-[2-acetyloxyethyl-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)amino]ethyl acetate (PubChem CID 3077673) has the molecular formula C16H23N5O6 and a molecular weight of 381.39 g/mol. Its IUPAC name is 2-[2-acetyloxyethyl-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)amino]ethyl acetate.

Molecular Properties

Compound Name2-[2-acetyloxyethyl-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)amino]ethyl acetate
PubChem CID3077673
Molecular FormulaC16H23N5O6
Molecular Weight381.39 g/mol
Exact Mass381.16
IUPAC Name2-[2-acetyloxyethyl-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)amino]ethyl acetate
SMILESCC(=O)OCCN(CCOC(C)=O)c1nc2c(c(=O)n(C)c(=O)n2C)n1C
InChIInChI=1S/C16H23N5O6/c1-10(22)26-8-6-21(7-9-27-11(2)23)15-17-13-12(18(15)3)14(24)20(5)16(25)19(13)4/h6-9H2,1-5H3
InChIKeyZAFKCZSGQZIQED-UHFFFAOYSA-N
XLogP-1.10
TPSA117.66 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.39
LogP ≤ 5-1.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-[2-acetyloxyethyl-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)amino]ethyl acetate?
The IUPAC name of 2-[2-acetyloxyethyl-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)amino]ethyl acetate (CID 3077673) is 2-[2-acetyloxyethyl-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)amino]ethyl acetate.
What is the SMILES notation for 2-[2-acetyloxyethyl-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)amino]ethyl acetate?
The canonical SMILES for 2-[2-acetyloxyethyl-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)amino]ethyl acetate is CC(=O)OCCN(CCOC(C)=O)c1nc2c(c(=O)n(C)c(=O)n2C)n1C.
What is the InChIKey of 2-[2-acetyloxyethyl-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)amino]ethyl acetate?
The InChIKey is ZAFKCZSGQZIQED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O6/c1-10(22)26-8-6-21(7-9-27-11(2)23)15-17-13-12(18(15)3)14(24)20(5)16(25)19(13)4/h6-9H2,1-5H3.
What are the key properties of 2-[2-acetyloxyethyl-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)amino]ethyl acetate?
2-[2-acetyloxyethyl-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)amino]ethyl acetate has a molecular weight of 381.39 g/mol, XLogP of -1.10, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-acetyloxyethyl-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)amino]ethyl acetate is sourced from PubChem (CID 3077673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).