[4-[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenyl] dipropan-2-yl phosphate

C30H37F4N8O5P — CID 176591655

About [4-[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenyl] dipropan-2-yl phosphate

[4-[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenyl] dipropan-2-yl phosphate (PubChem CID 176591655) has the molecular formula C30H37F4N8O5P and a molecular weight of 696.64 g/mol. Its IUPAC name is [4-[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenyl] dipropan-2-yl phosphate.

Molecular Properties

• Compound Name: [4-[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenyl] dipropan-2-yl phosphate
• PubChem CID: 176591655
• Molecular Formula: C30H37F4N8O5P
• Molecular Weight: 696.64 g/mol
• Exact Mass: 696.26
• IUPAC Name: [4-[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenyl] dipropan-2-yl phosphate
• SMILES: CC(C)OP(=O)(Oc1cc(F)c(-c2cc(Cn3cnc4c(N)ncnc43)c(N3CCC[C@](N)([C@H](O)C(F)F)C3)cn2)cc1F)OC(C)C
• InChI: InChI=1S/C30H37F4N8O5P/c1-16(2)45-48(44,46-17(3)4)47-24-10-20(31)19(9-21(24)32)22-8-18(12-42-15-40-25-28(35)38-14-39-29(25)42)23(11-37-22)41-7-5-6-30(36,13-41)26(43)27(33)34/h8-11,14-17,26-27,43H,5-7,12-13,36H2,1-4H3,(H2,35,38,39)/t26-,30-/m1/s1
• InChIKey: KZJYXGILJNTSPS-PDDLMNHVSA-N
• XLogP: 5.06
• TPSA: 176.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	696.64
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenyl] dipropan-2-yl phosphate?

The IUPAC name of [4-[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenyl] dipropan-2-yl phosphate (CID 176591655) is [4-[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenyl] dipropan-2-yl phosphate.

What is the SMILES notation for [4-[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenyl] dipropan-2-yl phosphate?

The canonical SMILES for [4-[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenyl] dipropan-2-yl phosphate is CC(C)OP(=O)(Oc1cc(F)c(-c2cc(Cn3cnc4c(N)ncnc43)c(N3CCC[C@](N)([C@H](O)C(F)F)C3)cn2)cc1F)OC(C)C.

What is the InChIKey of [4-[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenyl] dipropan-2-yl phosphate?

The InChIKey is KZJYXGILJNTSPS-PDDLMNHVSA-N. The full InChI is InChI=1S/C30H37F4N8O5P/c1-16(2)45-48(44,46-17(3)4)47-24-10-20(31)19(9-21(24)32)22-8-18(12-42-15-40-25-28(35)38-14-39-29(25)42)23(11-37-22)41-7-5-6-30(36,13-41)26(43)27(33)34/h8-11,14-17,26-27,43H,5-7,12-13,36H2,1-4H3,(H2,35,38,39)/t26-,30-/m1/s1.

What are the key properties of [4-[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenyl] dipropan-2-yl phosphate?

[4-[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenyl] dipropan-2-yl phosphate has a molecular weight of 696.64 g/mol, XLogP of 5.06, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenyl] dipropan-2-yl phosphate is sourced from PubChem (CID 176591655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).