propan-2-yl 2-[[[5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate

C26H30F3N4O9P — CID 123712345

About propan-2-yl 2-[[[5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate

propan-2-yl 2-[[[5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (PubChem CID 123712345) has the molecular formula C26H30F3N4O9P and a molecular weight of 630.51 g/mol. Its IUPAC name is propan-2-yl 2-[[[5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[[5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
• PubChem CID: 123712345
• Molecular Formula: C26H30F3N4O9P
• Molecular Weight: 630.51 g/mol
• Exact Mass: 630.17
• IUPAC Name: propan-2-yl 2-[[[5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
• SMILES: CC(C)OC(=O)C(C)NP(=O)(OCC1(C(F)F)OC(n2cc(F)c(N)nc2=O)C(O)C1O)Oc1cccc2ccccc12
• InChI: InChI=1S/C26H30F3N4O9P/c1-13(2)40-23(36)14(3)32-43(38,42-18-10-6-8-15-7-4-5-9-16(15)18)39-12-26(24(28)29)20(35)19(34)22(41-26)33-11-17(27)21(30)31-25(33)37/h4-11,13-14,19-20,22,24,34-35H,12H2,1-3H3,(H,32,38)(H2,30,31,37)
• InChIKey: ILIATXNTYVYNKM-UHFFFAOYSA-N
• XLogP: 2.51
• TPSA: 184.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.51
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[[5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl 2-[[[5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (CID 123712345) is propan-2-yl 2-[[[5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl 2-[[[5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl 2-[[[5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate is CC(C)OC(=O)C(C)NP(=O)(OCC1(C(F)F)OC(n2cc(F)c(N)nc2=O)C(O)C1O)Oc1cccc2ccccc12.

What is the InChIKey of propan-2-yl 2-[[[5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The InChIKey is ILIATXNTYVYNKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N4O9P/c1-13(2)40-23(36)14(3)32-43(38,42-18-10-6-8-15-7-4-5-9-16(15)18)39-12-26(24(28)29)20(35)19(34)22(41-26)33-11-17(27)21(30)31-25(33)37/h4-11,13-14,19-20,22,24,34-35H,12H2,1-3H3,(H,32,38)(H2,30,31,37).

What are the key properties of propan-2-yl 2-[[[5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

propan-2-yl 2-[[[5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate has a molecular weight of 630.51 g/mol, XLogP of 2.51, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[[5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate is sourced from PubChem (CID 123712345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).