propan-2-yl 2-[[[2-(difluoromethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-naphthalen-2-yloxyphosphoryl]amino]propanoate

C26H30F2N3O9P — CID 123551782

About propan-2-yl 2-[[[2-(difluoromethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-naphthalen-2-yloxyphosphoryl]amino]propanoate

propan-2-yl 2-[[[2-(difluoromethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-naphthalen-2-yloxyphosphoryl]amino]propanoate (PubChem CID 123551782) has the molecular formula C26H30F2N3O9P and a molecular weight of 597.51 g/mol. Its IUPAC name is propan-2-yl 2-[[[2-(difluoromethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-naphthalen-2-yloxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[[2-(difluoromethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-naphthalen-2-yloxyphosphoryl]amino]propanoate
• PubChem CID: 123551782
• Molecular Formula: C26H30F2N3O9P
• Molecular Weight: 597.51 g/mol
• Exact Mass: 597.17
• IUPAC Name: propan-2-yl 2-[[[2-(difluoromethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-naphthalen-2-yloxyphosphoryl]amino]propanoate
• SMILES: CC(C)OC(=O)C(C)NP(=O)(OCC1(C(F)F)CC(O)C(n2ccc(=O)[nH]c2=O)O1)Oc1ccc2ccccc2c1
• InChI: InChI=1S/C26H30F2N3O9P/c1-15(2)38-23(34)16(3)30-41(36,40-19-9-8-17-6-4-5-7-18(17)12-19)37-14-26(24(27)28)13-20(32)22(39-26)31-11-10-21(33)29-25(31)35/h4-12,15-16,20,22,24,32H,13-14H2,1-3H3,(H,30,36)(H,29,33,35)
• InChIKey: CAXIVCRMYZQKLY-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 158.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.51
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of propan-2-yl 2-[[[2-(difluoromethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-naphthalen-2-yloxyphosphoryl]amino]propanoate (CID 123551782) is propan-2-yl 2-[[[2-(difluoromethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-naphthalen-2-yloxyphosphoryl]amino]propanoate.

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

The canonical SMILES for propan-2-yl 2-[[[2-(difluoromethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-naphthalen-2-yloxyphosphoryl]amino]propanoate is CC(C)OC(=O)C(C)NP(=O)(OCC1(C(F)F)CC(O)C(n2ccc(=O)[nH]c2=O)O1)Oc1ccc2ccccc2c1.

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

The InChIKey is CAXIVCRMYZQKLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F2N3O9P/c1-15(2)38-23(34)16(3)30-41(36,40-19-9-8-17-6-4-5-7-18(17)12-19)37-14-26(24(27)28)13-20(32)22(39-26)31-11-10-21(33)29-25(31)35/h4-12,15-16,20,22,24,32H,13-14H2,1-3H3,(H,30,36)(H,29,33,35).

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

propan-2-yl 2-[[[2-(difluoromethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-naphthalen-2-yloxyphosphoryl]amino]propanoate has a molecular weight of 597.51 g/mol, XLogP of 3.11, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[[2-(difluoromethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-naphthalen-2-yloxyphosphoryl]amino]propanoate is sourced from PubChem (CID 123551782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).