methyl 3-(1,3-dimethyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)oxybenzoate

C18H20N4O5 — CID 1493323

IUPACmethyl 3-(1,3-dimethyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)oxybenzoate
SMILESCOC(=O)c1cccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2C(C)C)c1
InChIInChI=1S/C18H20N4O5/c1-10(2)22-13-14(20(3)18(25)21(4)15(13)23)19-17(22)27-12-8-6-7-11(9-12)16(24)26-5/h6-10H,1-5H3
InChIKeyDRRZNTKYIFPIEF-UHFFFAOYSA-N
MW372.38 g/mol
LogP1.59
Rot. Bonds4

About methyl 3-(1,3-dimethyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)oxybenzoate

methyl 3-(1,3-dimethyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)oxybenzoate (PubChem CID 1493323) has the molecular formula C18H20N4O5 and a molecular weight of 372.38 g/mol. Its IUPAC name is methyl 3-(1,3-dimethyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)oxybenzoate.

Molecular Properties

Compound Namemethyl 3-(1,3-dimethyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)oxybenzoate
PubChem CID1493323
Molecular FormulaC18H20N4O5
Molecular Weight372.38 g/mol
Exact Mass372.14
IUPAC Namemethyl 3-(1,3-dimethyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)oxybenzoate
SMILESCOC(=O)c1cccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2C(C)C)c1
InChIInChI=1S/C18H20N4O5/c1-10(2)22-13-14(20(3)18(25)21(4)15(13)23)19-17(22)27-12-8-6-7-11(9-12)16(24)26-5/h6-10H,1-5H3
InChIKeyDRRZNTKYIFPIEF-UHFFFAOYSA-N
XLogP1.59
TPSA97.35 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(1,3-dimethyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)oxybenzoate?
The IUPAC name of methyl 3-(1,3-dimethyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)oxybenzoate (CID 1493323) is methyl 3-(1,3-dimethyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)oxybenzoate.
What is the SMILES notation for methyl 3-(1,3-dimethyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)oxybenzoate?
The canonical SMILES for methyl 3-(1,3-dimethyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)oxybenzoate is COC(=O)c1cccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2C(C)C)c1.
What is the InChIKey of methyl 3-(1,3-dimethyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)oxybenzoate?
The InChIKey is DRRZNTKYIFPIEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O5/c1-10(2)22-13-14(20(3)18(25)21(4)15(13)23)19-17(22)27-12-8-6-7-11(9-12)16(24)26-5/h6-10H,1-5H3.
What are the key properties of methyl 3-(1,3-dimethyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)oxybenzoate?
methyl 3-(1,3-dimethyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)oxybenzoate has a molecular weight of 372.38 g/mol, XLogP of 1.59, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1,3-dimethyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)oxybenzoate is sourced from PubChem (CID 1493323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).