methyl (2S)-2-[[[(2S,3R,5S)-3-hydroxy-5-[5-[3-(octanoylamino)prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate

C34H43N4O10P — CID 78319233

About methyl (2S)-2-[[[(2S,3R,5S)-3-hydroxy-5-[5-[3-(octanoylamino)prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate

methyl (2S)-2-[[[(2S,3R,5S)-3-hydroxy-5-[5-[3-(octanoylamino)prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (PubChem CID 78319233) has the molecular formula C34H43N4O10P and a molecular weight of 698.71 g/mol. Its IUPAC name is methyl (2S)-2-[[[(2S,3R,5S)-3-hydroxy-5-[5-[3-(octanoylamino)prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[[(2S,3R,5S)-3-hydroxy-5-[5-[3-(octanoylamino)prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
• PubChem CID: 78319233
• Molecular Formula: C34H43N4O10P
• Molecular Weight: 698.71 g/mol
• Exact Mass: 698.27
• IUPAC Name: methyl (2S)-2-[[[(2S,3R,5S)-3-hydroxy-5-[5-[3-(octanoylamino)prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
• SMILES: CCCCCCCC(=O)NCC#Cc1cn([C@@H]2C[C@@H](O)[C@H](COP(=O)(N[C@@H](C)C(=O)OC)Oc3cccc4ccccc34)O2)c(=O)[nH]c1=O
• InChI: InChI=1S/C34H43N4O10P/c1-4-5-6-7-8-18-30(40)35-19-12-15-25-21-38(34(43)36-32(25)41)31-20-27(39)29(47-31)22-46-49(44,37-23(2)33(42)45-3)48-28-17-11-14-24-13-9-10-16-26(24)28/h9-11,13-14,16-17,21,23,27,29,31,39H,4-8,18-20,22H2,1-3H3,(H,35,40)(H,37,44)(H,36,41,43)/t23-,27+,29-,31-,49?/m0/s1
• InChIKey: ONBWNLFUHMTAHQ-SROHRGLSSA-N
• XLogP: 3.52
• TPSA: 187.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.71
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[[(2S,3R,5S)-3-hydroxy-5-[5-[3-(octanoylamino)prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The IUPAC name of methyl (2S)-2-[[[(2S,3R,5S)-3-hydroxy-5-[5-[3-(octanoylamino)prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (CID 78319233) is methyl (2S)-2-[[[(2S,3R,5S)-3-hydroxy-5-[5-[3-(octanoylamino)prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate.

What is the SMILES notation for methyl (2S)-2-[[[(2S,3R,5S)-3-hydroxy-5-[5-[3-(octanoylamino)prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The canonical SMILES for methyl (2S)-2-[[[(2S,3R,5S)-3-hydroxy-5-[5-[3-(octanoylamino)prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate is CCCCCCCC(=O)NCC#Cc1cn([C@@H]2C[C@@H](O)[C@H](COP(=O)(N[C@@H](C)C(=O)OC)Oc3cccc4ccccc34)O2)c(=O)[nH]c1=O.

What is the InChIKey of methyl (2S)-2-[[[(2S,3R,5S)-3-hydroxy-5-[5-[3-(octanoylamino)prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The InChIKey is ONBWNLFUHMTAHQ-SROHRGLSSA-N. The full InChI is InChI=1S/C34H43N4O10P/c1-4-5-6-7-8-18-30(40)35-19-12-15-25-21-38(34(43)36-32(25)41)31-20-27(39)29(47-31)22-46-49(44,37-23(2)33(42)45-3)48-28-17-11-14-24-13-9-10-16-26(24)28/h9-11,13-14,16-17,21,23,27,29,31,39H,4-8,18-20,22H2,1-3H3,(H,35,40)(H,37,44)(H,36,41,43)/t23-,27+,29-,31-,49?/m0/s1.

What are the key properties of methyl (2S)-2-[[[(2S,3R,5S)-3-hydroxy-5-[5-[3-(octanoylamino)prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

methyl (2S)-2-[[[(2S,3R,5S)-3-hydroxy-5-[5-[3-(octanoylamino)prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate has a molecular weight of 698.71 g/mol, XLogP of 3.52, 16 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[[(2S,3R,5S)-3-hydroxy-5-[5-[3-(octanoylamino)prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate is sourced from PubChem (CID 78319233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).