[(2R,3S,5S)-5-[(4-amino-2-fluoropyrido[3,2-d]pyrimidin-7-yl)methyl]-2-ethynyl-3-hydroxyoxolan-2-yl]methyl octadecyl carbonate

C34H51FN4O5 — CID 146431293

About [(2R,3S,5S)-5-[(4-amino-2-fluoropyrido[3,2-d]pyrimidin-7-yl)methyl]-2-ethynyl-3-hydroxyoxolan-2-yl]methyl octadecyl carbonate

[(2R,3S,5S)-5-[(4-amino-2-fluoropyrido[3,2-d]pyrimidin-7-yl)methyl]-2-ethynyl-3-hydroxyoxolan-2-yl]methyl octadecyl carbonate (PubChem CID 146431293) has the molecular formula C34H51FN4O5 and a molecular weight of 614.80 g/mol. Its IUPAC name is [(2R,3S,5S)-5-[(4-amino-2-fluoropyrido[3,2-d]pyrimidin-7-yl)methyl]-2-ethynyl-3-hydroxyoxolan-2-yl]methyl octadecyl carbonate.

Molecular Properties

• Compound Name: [(2R,3S,5S)-5-[(4-amino-2-fluoropyrido[3,2-d]pyrimidin-7-yl)methyl]-2-ethynyl-3-hydroxyoxolan-2-yl]methyl octadecyl carbonate
• PubChem CID: 146431293
• Molecular Formula: C34H51FN4O5
• Molecular Weight: 614.80 g/mol
• Exact Mass: 614.38
• IUPAC Name: [(2R,3S,5S)-5-[(4-amino-2-fluoropyrido[3,2-d]pyrimidin-7-yl)methyl]-2-ethynyl-3-hydroxyoxolan-2-yl]methyl octadecyl carbonate
• SMILES: C#C[C@]1(COC(=O)OCCCCCCCCCCCCCCCCCC)O[C@@H](Cc2cnc3c(N)nc(F)nc3c2)C[C@@H]1O
• InChI: InChI=1S/C34H51FN4O5/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-42-33(41)43-25-34(4-2)29(40)23-27(44-34)21-26-22-28-30(37-24-26)31(36)39-32(35)38-28/h2,22,24,27,29,40H,3,5-21,23,25H2,1H3,(H2,36,38,39)/t27-,29-,34+/m0/s1
• InChIKey: BNVVRZPXXNFANK-HGFGYHAJSA-N
• XLogP: 7.23
• TPSA: 129.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.80
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5S)-5-[(4-amino-2-fluoropyrido[3,2-d]pyrimidin-7-yl)methyl]-2-ethynyl-3-hydroxyoxolan-2-yl]methyl octadecyl carbonate?

The IUPAC name of [(2R,3S,5S)-5-[(4-amino-2-fluoropyrido[3,2-d]pyrimidin-7-yl)methyl]-2-ethynyl-3-hydroxyoxolan-2-yl]methyl octadecyl carbonate (CID 146431293) is [(2R,3S,5S)-5-[(4-amino-2-fluoropyrido[3,2-d]pyrimidin-7-yl)methyl]-2-ethynyl-3-hydroxyoxolan-2-yl]methyl octadecyl carbonate.

What is the SMILES notation for [(2R,3S,5S)-5-[(4-amino-2-fluoropyrido[3,2-d]pyrimidin-7-yl)methyl]-2-ethynyl-3-hydroxyoxolan-2-yl]methyl octadecyl carbonate?

The canonical SMILES for [(2R,3S,5S)-5-[(4-amino-2-fluoropyrido[3,2-d]pyrimidin-7-yl)methyl]-2-ethynyl-3-hydroxyoxolan-2-yl]methyl octadecyl carbonate is C#C[C@]1(COC(=O)OCCCCCCCCCCCCCCCCCC)O[C@@H](Cc2cnc3c(N)nc(F)nc3c2)C[C@@H]1O.

What is the InChIKey of [(2R,3S,5S)-5-[(4-amino-2-fluoropyrido[3,2-d]pyrimidin-7-yl)methyl]-2-ethynyl-3-hydroxyoxolan-2-yl]methyl octadecyl carbonate?

The InChIKey is BNVVRZPXXNFANK-HGFGYHAJSA-N. The full InChI is InChI=1S/C34H51FN4O5/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-42-33(41)43-25-34(4-2)29(40)23-27(44-34)21-26-22-28-30(37-24-26)31(36)39-32(35)38-28/h2,22,24,27,29,40H,3,5-21,23,25H2,1H3,(H2,36,38,39)/t27-,29-,34+/m0/s1.

What are the key properties of [(2R,3S,5S)-5-[(4-amino-2-fluoropyrido[3,2-d]pyrimidin-7-yl)methyl]-2-ethynyl-3-hydroxyoxolan-2-yl]methyl octadecyl carbonate?

[(2R,3S,5S)-5-[(4-amino-2-fluoropyrido[3,2-d]pyrimidin-7-yl)methyl]-2-ethynyl-3-hydroxyoxolan-2-yl]methyl octadecyl carbonate has a molecular weight of 614.80 g/mol, XLogP of 7.23, 21 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5S)-5-[(4-amino-2-fluoropyrido[3,2-d]pyrimidin-7-yl)methyl]-2-ethynyl-3-hydroxyoxolan-2-yl]methyl octadecyl carbonate is sourced from PubChem (CID 146431293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).