ethyl 2-[7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetate

C21H26N4O6S — CID 41475982

About ethyl 2-[7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetate

ethyl 2-[7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetate (PubChem CID 41475982) has the molecular formula C21H26N4O6S and a molecular weight of 462.53 g/mol. Its IUPAC name is ethyl 2-[7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetate.

Molecular Properties

• Compound Name: ethyl 2-[7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetate
• PubChem CID: 41475982
• Molecular Formula: C21H26N4O6S
• Molecular Weight: 462.53 g/mol
• Exact Mass: 462.16
• IUPAC Name: ethyl 2-[7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetate
• SMILES: CCOC(=O)CSc1nc2c(c(=O)n(C)c(=O)n2C)n1C[C@H](O)COc1ccccc1C
• InChI: InChI=1S/C21H26N4O6S/c1-5-30-16(27)12-32-20-22-18-17(19(28)24(4)21(29)23(18)3)25(20)10-14(26)11-31-15-9-7-6-8-13(15)2/h6-9,14,26H,5,10-12H2,1-4H3/t14-/m0/s1
• InChIKey: ZJVYPMZXMMKVMW-AWEZNQCLSA-N
• XLogP: 0.84
• TPSA: 117.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.53
LogP ≤ 5	0.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetate?

The IUPAC name of ethyl 2-[7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetate (CID 41475982) is ethyl 2-[7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetate.

What is the SMILES notation for ethyl 2-[7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetate?

The canonical SMILES for ethyl 2-[7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetate is CCOC(=O)CSc1nc2c(c(=O)n(C)c(=O)n2C)n1C[C@H](O)COc1ccccc1C.

What is the InChIKey of ethyl 2-[7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetate?

The InChIKey is ZJVYPMZXMMKVMW-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H26N4O6S/c1-5-30-16(27)12-32-20-22-18-17(19(28)24(4)21(29)23(18)3)25(20)10-14(26)11-31-15-9-7-6-8-13(15)2/h6-9,14,26H,5,10-12H2,1-4H3/t14-/m0/s1.

What are the key properties of ethyl 2-[7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetate?

ethyl 2-[7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetate has a molecular weight of 462.53 g/mol, XLogP of 0.84, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetate is sourced from PubChem (CID 41475982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).