2-[5-chloro-2-[(2-fluoro-6-methoxyphenyl)methoxy]-4-[2-(2-hydroxypropan-2-yl)-6-methoxy-8-oxo-7H-purin-9-yl]phenoxy]-N-(2-hydroxyethyl)acetamide

C27H29ClFN5O8 — CID 59309756

About 2-[5-chloro-2-[(2-fluoro-6-methoxyphenyl)methoxy]-4-[2-(2-hydroxypropan-2-yl)-6-methoxy-8-oxo-7H-purin-9-yl]phenoxy]-N-(2-hydroxyethyl)acetamide

2-[5-chloro-2-[(2-fluoro-6-methoxyphenyl)methoxy]-4-[2-(2-hydroxypropan-2-yl)-6-methoxy-8-oxo-7H-purin-9-yl]phenoxy]-N-(2-hydroxyethyl)acetamide (PubChem CID 59309756) has the molecular formula C27H29ClFN5O8 and a molecular weight of 606.01 g/mol. Its IUPAC name is 2-[5-chloro-2-[(2-fluoro-6-methoxyphenyl)methoxy]-4-[2-(2-hydroxypropan-2-yl)-6-methoxy-8-oxo-7H-purin-9-yl]phenoxy]-N-(2-hydroxyethyl)acetamide.

Molecular Properties

• Compound Name: 2-[5-chloro-2-[(2-fluoro-6-methoxyphenyl)methoxy]-4-[2-(2-hydroxypropan-2-yl)-6-methoxy-8-oxo-7H-purin-9-yl]phenoxy]-N-(2-hydroxyethyl)acetamide
• PubChem CID: 59309756
• Molecular Formula: C27H29ClFN5O8
• Molecular Weight: 606.01 g/mol
• Exact Mass: 605.17
• IUPAC Name: 2-[5-chloro-2-[(2-fluoro-6-methoxyphenyl)methoxy]-4-[2-(2-hydroxypropan-2-yl)-6-methoxy-8-oxo-7H-purin-9-yl]phenoxy]-N-(2-hydroxyethyl)acetamide
• SMILES: COc1cccc(F)c1COc1cc(-n2c(=O)[nH]c3c(OC)nc(C(C)(C)O)nc32)c(Cl)cc1OCC(=O)NCCO
• InChI: InChI=1S/C27H29ClFN5O8/c1-27(2,38)25-32-23-22(24(33-25)40-4)31-26(37)34(23)17-11-20(41-12-14-16(29)6-5-7-18(14)39-3)19(10-15(17)28)42-13-21(36)30-8-9-35/h5-7,10-11,35,38H,8-9,12-13H2,1-4H3,(H,30,36)(H,31,37)
• InChIKey: JAJIAQGMPBGIOC-UHFFFAOYSA-N
• XLogP: 2.21
• TPSA: 170.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.01
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-[(2-fluoro-6-methoxyphenyl)methoxy]-4-[2-(2-hydroxypropan-2-yl)-6-methoxy-8-oxo-7H-purin-9-yl]phenoxy]-N-(2-hydroxyethyl)acetamide?

The IUPAC name of 2-[5-chloro-2-[(2-fluoro-6-methoxyphenyl)methoxy]-4-[2-(2-hydroxypropan-2-yl)-6-methoxy-8-oxo-7H-purin-9-yl]phenoxy]-N-(2-hydroxyethyl)acetamide (CID 59309756) is 2-[5-chloro-2-[(2-fluoro-6-methoxyphenyl)methoxy]-4-[2-(2-hydroxypropan-2-yl)-6-methoxy-8-oxo-7H-purin-9-yl]phenoxy]-N-(2-hydroxyethyl)acetamide.

What is the SMILES notation for 2-[5-chloro-2-[(2-fluoro-6-methoxyphenyl)methoxy]-4-[2-(2-hydroxypropan-2-yl)-6-methoxy-8-oxo-7H-purin-9-yl]phenoxy]-N-(2-hydroxyethyl)acetamide?

The canonical SMILES for 2-[5-chloro-2-[(2-fluoro-6-methoxyphenyl)methoxy]-4-[2-(2-hydroxypropan-2-yl)-6-methoxy-8-oxo-7H-purin-9-yl]phenoxy]-N-(2-hydroxyethyl)acetamide is COc1cccc(F)c1COc1cc(-n2c(=O)[nH]c3c(OC)nc(C(C)(C)O)nc32)c(Cl)cc1OCC(=O)NCCO.

What is the InChIKey of 2-[5-chloro-2-[(2-fluoro-6-methoxyphenyl)methoxy]-4-[2-(2-hydroxypropan-2-yl)-6-methoxy-8-oxo-7H-purin-9-yl]phenoxy]-N-(2-hydroxyethyl)acetamide?

The InChIKey is JAJIAQGMPBGIOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClFN5O8/c1-27(2,38)25-32-23-22(24(33-25)40-4)31-26(37)34(23)17-11-20(41-12-14-16(29)6-5-7-18(14)39-3)19(10-15(17)28)42-13-21(36)30-8-9-35/h5-7,10-11,35,38H,8-9,12-13H2,1-4H3,(H,30,36)(H,31,37).

What are the key properties of 2-[5-chloro-2-[(2-fluoro-6-methoxyphenyl)methoxy]-4-[2-(2-hydroxypropan-2-yl)-6-methoxy-8-oxo-7H-purin-9-yl]phenoxy]-N-(2-hydroxyethyl)acetamide?

2-[5-chloro-2-[(2-fluoro-6-methoxyphenyl)methoxy]-4-[2-(2-hydroxypropan-2-yl)-6-methoxy-8-oxo-7H-purin-9-yl]phenoxy]-N-(2-hydroxyethyl)acetamide has a molecular weight of 606.01 g/mol, XLogP of 2.21, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-chloro-2-[(2-fluoro-6-methoxyphenyl)methoxy]-4-[2-(2-hydroxypropan-2-yl)-6-methoxy-8-oxo-7H-purin-9-yl]phenoxy]-N-(2-hydroxyethyl)acetamide is sourced from PubChem (CID 59309756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).