ethyl 2-[5-chloro-2-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-[6-methoxy-2-(methoxymethyl)-8-oxo-7H-purin-9-yl]phenoxy]acetate

C26H25ClF2N4O8 — CID 59310070

About ethyl 2-[5-chloro-2-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-[6-methoxy-2-(methoxymethyl)-8-oxo-7H-purin-9-yl]phenoxy]acetate

ethyl 2-[5-chloro-2-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-[6-methoxy-2-(methoxymethyl)-8-oxo-7H-purin-9-yl]phenoxy]acetate (PubChem CID 59310070) has the molecular formula C26H25ClF2N4O8 and a molecular weight of 594.96 g/mol. Its IUPAC name is ethyl 2-[5-chloro-2-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-[6-methoxy-2-(methoxymethyl)-8-oxo-7H-purin-9-yl]phenoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[5-chloro-2-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-[6-methoxy-2-(methoxymethyl)-8-oxo-7H-purin-9-yl]phenoxy]acetate
• PubChem CID: 59310070
• Molecular Formula: C26H25ClF2N4O8
• Molecular Weight: 594.96 g/mol
• Exact Mass: 594.13
• IUPAC Name: ethyl 2-[5-chloro-2-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-[6-methoxy-2-(methoxymethyl)-8-oxo-7H-purin-9-yl]phenoxy]acetate
• SMILES: CCOC(=O)COc1cc(Cl)c(-n2c(=O)[nH]c3c(OC)nc(COC)nc32)cc1OCc1c(OC)ccc(F)c1F
• InChI: InChI=1S/C26H25ClF2N4O8/c1-5-39-21(34)12-41-18-8-14(27)16(9-19(18)40-10-13-17(37-3)7-6-15(28)22(13)29)33-24-23(32-26(33)35)25(38-4)31-20(30-24)11-36-2/h6-9H,5,10-12H2,1-4H3,(H,32,35)
• InChIKey: FPWKLBYSKPHXSO-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 136.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.96
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-chloro-2-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-[6-methoxy-2-(methoxymethyl)-8-oxo-7H-purin-9-yl]phenoxy]acetate?

The IUPAC name of ethyl 2-[5-chloro-2-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-[6-methoxy-2-(methoxymethyl)-8-oxo-7H-purin-9-yl]phenoxy]acetate (CID 59310070) is ethyl 2-[5-chloro-2-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-[6-methoxy-2-(methoxymethyl)-8-oxo-7H-purin-9-yl]phenoxy]acetate.

What is the SMILES notation for ethyl 2-[5-chloro-2-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-[6-methoxy-2-(methoxymethyl)-8-oxo-7H-purin-9-yl]phenoxy]acetate?

The canonical SMILES for ethyl 2-[5-chloro-2-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-[6-methoxy-2-(methoxymethyl)-8-oxo-7H-purin-9-yl]phenoxy]acetate is CCOC(=O)COc1cc(Cl)c(-n2c(=O)[nH]c3c(OC)nc(COC)nc32)cc1OCc1c(OC)ccc(F)c1F.

What is the InChIKey of ethyl 2-[5-chloro-2-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-[6-methoxy-2-(methoxymethyl)-8-oxo-7H-purin-9-yl]phenoxy]acetate?

The InChIKey is FPWKLBYSKPHXSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClF2N4O8/c1-5-39-21(34)12-41-18-8-14(27)16(9-19(18)40-10-13-17(37-3)7-6-15(28)22(13)29)33-24-23(32-26(33)35)25(38-4)31-20(30-24)11-36-2/h6-9H,5,10-12H2,1-4H3,(H,32,35).

What are the key properties of ethyl 2-[5-chloro-2-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-[6-methoxy-2-(methoxymethyl)-8-oxo-7H-purin-9-yl]phenoxy]acetate?

ethyl 2-[5-chloro-2-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-[6-methoxy-2-(methoxymethyl)-8-oxo-7H-purin-9-yl]phenoxy]acetate has a molecular weight of 594.96 g/mol, XLogP of 3.72, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[5-chloro-2-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-[6-methoxy-2-(methoxymethyl)-8-oxo-7H-purin-9-yl]phenoxy]acetate is sourced from PubChem (CID 59310070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).