ethyl (2R)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-phenylacetate

C17H18N4O4 — CID 40661292

IUPACethyl (2R)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-phenylacetate
SMILESCCOC(=O)[C@@H](c1ccccc1)n1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C17H18N4O4/c1-4-25-16(23)12(11-8-6-5-7-9-11)21-10-18-14-13(21)15(22)20(3)17(24)19(14)2/h5-10,12H,4H2,1-3H3/t12-/m1/s1
InChIKeyXYISYVHJMODRFA-GFCCVEGCSA-N
MW342.36 g/mol
LogP0.59
Rot. Bonds4

About ethyl (2R)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-phenylacetate

ethyl (2R)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-phenylacetate (PubChem CID 40661292) has the molecular formula C17H18N4O4 and a molecular weight of 342.36 g/mol. Its IUPAC name is ethyl (2R)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-phenylacetate.

Molecular Properties

Compound Nameethyl (2R)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-phenylacetate
PubChem CID40661292
Molecular FormulaC17H18N4O4
Molecular Weight342.36 g/mol
Exact Mass342.13
IUPAC Nameethyl (2R)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-phenylacetate
SMILESCCOC(=O)[C@@H](c1ccccc1)n1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C17H18N4O4/c1-4-25-16(23)12(11-8-6-5-7-9-11)21-10-18-14-13(21)15(22)20(3)17(24)19(14)2/h5-10,12H,4H2,1-3H3/t12-/m1/s1
InChIKeyXYISYVHJMODRFA-GFCCVEGCSA-N
XLogP0.59
TPSA88.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-phenylacetate?
The IUPAC name of ethyl (2R)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-phenylacetate (CID 40661292) is ethyl (2R)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-phenylacetate.
What is the SMILES notation for ethyl (2R)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-phenylacetate?
The canonical SMILES for ethyl (2R)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-phenylacetate is CCOC(=O)[C@@H](c1ccccc1)n1cnc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of ethyl (2R)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-phenylacetate?
The InChIKey is XYISYVHJMODRFA-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H18N4O4/c1-4-25-16(23)12(11-8-6-5-7-9-11)21-10-18-14-13(21)15(22)20(3)17(24)19(14)2/h5-10,12H,4H2,1-3H3/t12-/m1/s1.
What are the key properties of ethyl (2R)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-phenylacetate?
ethyl (2R)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-phenylacetate has a molecular weight of 342.36 g/mol, XLogP of 0.59, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-phenylacetate is sourced from PubChem (CID 40661292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).