1-[4-[5-[(3S)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]ethyl (4-methylphenyl) carbonate

C34H34F4N8O5 — CID 176591538

About 1-[4-[5-[(3S)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]ethyl (4-methylphenyl) carbonate

1-[4-[5-[(3S)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]ethyl (4-methylphenyl) carbonate (PubChem CID 176591538) has the molecular formula C34H34F4N8O5 and a molecular weight of 710.69 g/mol. Its IUPAC name is 1-[4-[5-[(3S)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]ethyl (4-methylphenyl) carbonate.

Molecular Properties

• Compound Name: 1-[4-[5-[(3S)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]ethyl (4-methylphenyl) carbonate
• PubChem CID: 176591538
• Molecular Formula: C34H34F4N8O5
• Molecular Weight: 710.69 g/mol
• Exact Mass: 710.26
• IUPAC Name: 1-[4-[5-[(3S)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]ethyl (4-methylphenyl) carbonate
• SMILES: Cc1ccc(OC(=O)OC(C)Oc2cc(F)c(-c3cc(Cn4cnc5c(N)ncnc54)c(N4CCC[C@@](N)([C@H](O)C(F)F)C4)cn3)cc2F)cc1
• InChI: InChI=1S/C34H34F4N8O5/c1-18-4-6-21(7-5-18)51-33(48)50-19(2)49-27-12-23(35)22(11-24(27)36)25-10-20(14-46-17-44-28-31(39)42-16-43-32(28)46)26(13-41-25)45-9-3-8-34(40,15-45)29(47)30(37)38/h4-7,10-13,16-17,19,29-30,47H,3,8-9,14-15,40H2,1-2H3,(H2,39,42,43)/t19?,29-,34+/m1/s1
• InChIKey: UHBDQVLQYXHSGJ-SSKLPBNASA-N
• XLogP: 4.97
• TPSA: 176.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.69
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[(3S)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]ethyl (4-methylphenyl) carbonate?

The IUPAC name of 1-[4-[5-[(3S)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]ethyl (4-methylphenyl) carbonate (CID 176591538) is 1-[4-[5-[(3S)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]ethyl (4-methylphenyl) carbonate.

What is the SMILES notation for 1-[4-[5-[(3S)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]ethyl (4-methylphenyl) carbonate?

The canonical SMILES for 1-[4-[5-[(3S)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]ethyl (4-methylphenyl) carbonate is Cc1ccc(OC(=O)OC(C)Oc2cc(F)c(-c3cc(Cn4cnc5c(N)ncnc54)c(N4CCC[C@@](N)([C@H](O)C(F)F)C4)cn3)cc2F)cc1.

What is the InChIKey of 1-[4-[5-[(3S)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]ethyl (4-methylphenyl) carbonate?

The InChIKey is UHBDQVLQYXHSGJ-SSKLPBNASA-N. The full InChI is InChI=1S/C34H34F4N8O5/c1-18-4-6-21(7-5-18)51-33(48)50-19(2)49-27-12-23(35)22(11-24(27)36)25-10-20(14-46-17-44-28-31(39)42-16-43-32(28)46)26(13-41-25)45-9-3-8-34(40,15-45)29(47)30(37)38/h4-7,10-13,16-17,19,29-30,47H,3,8-9,14-15,40H2,1-2H3,(H2,39,42,43)/t19?,29-,34+/m1/s1.

What are the key properties of 1-[4-[5-[(3S)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]ethyl (4-methylphenyl) carbonate?

1-[4-[5-[(3S)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]ethyl (4-methylphenyl) carbonate has a molecular weight of 710.69 g/mol, XLogP of 4.97, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[5-[(3S)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]ethyl (4-methylphenyl) carbonate is sourced from PubChem (CID 176591538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).