ethyl 2-(7-ethyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxypropanoate

C17H26N6O4 — CID 70859885

IUPACethyl 2-(7-ethyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxypropanoate
SMILESCCOC(=O)C(C)Oc1nc2nc(N3CCNCC3)n(CC)c2c(=O)n1C
InChIInChI=1S/C17H26N6O4/c1-5-23-12-13(19-16(23)22-9-7-18-8-10-22)20-17(21(4)14(12)24)27-11(3)15(25)26-6-2/h11,18H,5-10H2,1-4H3
InChIKeyXDVSGIKBCCHIIN-UHFFFAOYSA-N
MW378.43 g/mol
LogP-0.11
Rot. Bonds6

About ethyl 2-(7-ethyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxypropanoate

ethyl 2-(7-ethyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxypropanoate (PubChem CID 70859885) has the molecular formula C17H26N6O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is ethyl 2-(7-ethyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxypropanoate.

Molecular Properties

Compound Nameethyl 2-(7-ethyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxypropanoate
PubChem CID70859885
Molecular FormulaC17H26N6O4
Molecular Weight378.43 g/mol
Exact Mass378.20
IUPAC Nameethyl 2-(7-ethyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxypropanoate
SMILESCCOC(=O)C(C)Oc1nc2nc(N3CCNCC3)n(CC)c2c(=O)n1C
InChIInChI=1S/C17H26N6O4/c1-5-23-12-13(19-16(23)22-9-7-18-8-10-22)20-17(21(4)14(12)24)27-11(3)15(25)26-6-2/h11,18H,5-10H2,1-4H3
InChIKeyXDVSGIKBCCHIIN-UHFFFAOYSA-N
XLogP-0.11
TPSA103.51 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 5-0.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(7-ethyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxypropanoate?
The IUPAC name of ethyl 2-(7-ethyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxypropanoate (CID 70859885) is ethyl 2-(7-ethyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxypropanoate.
What is the SMILES notation for ethyl 2-(7-ethyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxypropanoate?
The canonical SMILES for ethyl 2-(7-ethyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxypropanoate is CCOC(=O)C(C)Oc1nc2nc(N3CCNCC3)n(CC)c2c(=O)n1C.
What is the InChIKey of ethyl 2-(7-ethyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxypropanoate?
The InChIKey is XDVSGIKBCCHIIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N6O4/c1-5-23-12-13(19-16(23)22-9-7-18-8-10-22)20-17(21(4)14(12)24)27-11(3)15(25)26-6-2/h11,18H,5-10H2,1-4H3.
What are the key properties of ethyl 2-(7-ethyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxypropanoate?
ethyl 2-(7-ethyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxypropanoate has a molecular weight of 378.43 g/mol, XLogP of -0.11, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(7-ethyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxypropanoate is sourced from PubChem (CID 70859885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).