ethane;phenol;propan-2-yl 2-[[5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxyphosphanylamino]propanoate

C24H37F2N4O7P — CID 145367225

About ethane;phenol;propan-2-yl 2-[[5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxyphosphanylamino]propanoate

ethane;phenol;propan-2-yl 2-[[5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxyphosphanylamino]propanoate (PubChem CID 145367225) has the molecular formula C24H37F2N4O7P and a molecular weight of 562.55 g/mol. Its IUPAC name is ethane;phenol;propan-2-yl 2-[[5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxyphosphanylamino]propanoate.

Molecular Properties

• Compound Name: ethane;phenol;propan-2-yl 2-[[5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxyphosphanylamino]propanoate
• PubChem CID: 145367225
• Molecular Formula: C24H37F2N4O7P
• Molecular Weight: 562.55 g/mol
• Exact Mass: 562.24
• IUPAC Name: ethane;phenol;propan-2-yl 2-[[5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxyphosphanylamino]propanoate
• SMILES: CC.CC(C)OC(=O)C(C)NPOCC1OC(n2ccc(N)nc2=O)C(F)(CF)C1O.Oc1ccccc1
• InChI: InChI=1S/C16H25F2N4O6P.C6H6O.C2H6/c1-8(2)27-13(24)9(3)21-29-26-6-10-12(23)16(18,7-17)14(28-10)22-5-4-11(19)20-15(22)25;7-6-4-2-1-3-5-6;1-2/h4-5,8-10,12,14,21,23,29H,6-7H2,1-3H3,(H2,19,20,25);1-5,7H;1-2H3
• InChIKey: FDRIIFKMFMLXRR-UHFFFAOYSA-N
• XLogP: 2.63
• TPSA: 158.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.55
LogP ≤ 5	2.63
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'}

Frequently Asked Questions

What is the IUPAC name of ethane;phenol;propan-2-yl 2-[[5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxyphosphanylamino]propanoate?

The IUPAC name of ethane;phenol;propan-2-yl 2-[[5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxyphosphanylamino]propanoate (CID 145367225) is ethane;phenol;propan-2-yl 2-[[5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxyphosphanylamino]propanoate.

What is the SMILES notation for ethane;phenol;propan-2-yl 2-[[5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxyphosphanylamino]propanoate?

The canonical SMILES for ethane;phenol;propan-2-yl 2-[[5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxyphosphanylamino]propanoate is CC.CC(C)OC(=O)C(C)NPOCC1OC(n2ccc(N)nc2=O)C(F)(CF)C1O.Oc1ccccc1.

What is the InChIKey of ethane;phenol;propan-2-yl 2-[[5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxyphosphanylamino]propanoate?

The InChIKey is FDRIIFKMFMLXRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F2N4O6P.C6H6O.C2H6/c1-8(2)27-13(24)9(3)21-29-26-6-10-12(23)16(18,7-17)14(28-10)22-5-4-11(19)20-15(22)25;7-6-4-2-1-3-5-6;1-2/h4-5,8-10,12,14,21,23,29H,6-7H2,1-3H3,(H2,19,20,25);1-5,7H;1-2H3.

What are the key properties of ethane;phenol;propan-2-yl 2-[[5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxyphosphanylamino]propanoate?

ethane;phenol;propan-2-yl 2-[[5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxyphosphanylamino]propanoate has a molecular weight of 562.55 g/mol, XLogP of 2.63, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;phenol;propan-2-yl 2-[[5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxyphosphanylamino]propanoate is sourced from PubChem (CID 145367225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).