[2-[[[5-(4-amino-2-methylidenepyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethoxy]-2-oxoethyl] 3-(methylamino)propanoate

C17H26FN4O9P — CID 146246865

About [2-[[[5-(4-amino-2-methylidenepyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethoxy]-2-oxoethyl] 3-(methylamino)propanoate

[2-[[[5-(4-amino-2-methylidenepyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethoxy]-2-oxoethyl] 3-(methylamino)propanoate (PubChem CID 146246865) has the molecular formula C17H26FN4O9P and a molecular weight of 480.39 g/mol. Its IUPAC name is [2-[[[5-(4-amino-2-methylidenepyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethoxy]-2-oxoethyl] 3-(methylamino)propanoate.

Molecular Properties

• Compound Name: [2-[[[5-(4-amino-2-methylidenepyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethoxy]-2-oxoethyl] 3-(methylamino)propanoate
• PubChem CID: 146246865
• Molecular Formula: C17H26FN4O9P
• Molecular Weight: 480.39 g/mol
• Exact Mass: 480.14
• IUPAC Name: [2-[[[5-(4-amino-2-methylidenepyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethoxy]-2-oxoethyl] 3-(methylamino)propanoate
• SMILES: C=C1N=C(N)C=CN1C1OC(COP(=O)(O)OCOC(=O)COC(=O)CCNC)CC1F
• InChI: InChI=1S/C17H26FN4O9P/c1-11-21-14(19)4-6-22(11)17-13(18)7-12(31-17)8-29-32(25,26)30-10-28-16(24)9-27-15(23)3-5-20-2/h4,6,12-13,17,20H,1,3,5,7-10H2,2H3,(H2,19,21)(H,25,26)
• InChIKey: ZMTPKLXNEXCFFI-UHFFFAOYSA-N
• XLogP: -0.12
• TPSA: 171.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.39
LogP ≤ 5	-0.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[[5-(4-amino-2-methylidenepyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethoxy]-2-oxoethyl] 3-(methylamino)propanoate?

The IUPAC name of [2-[[[5-(4-amino-2-methylidenepyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethoxy]-2-oxoethyl] 3-(methylamino)propanoate (CID 146246865) is [2-[[[5-(4-amino-2-methylidenepyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethoxy]-2-oxoethyl] 3-(methylamino)propanoate.

What is the SMILES notation for [2-[[[5-(4-amino-2-methylidenepyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethoxy]-2-oxoethyl] 3-(methylamino)propanoate?

The canonical SMILES for [2-[[[5-(4-amino-2-methylidenepyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethoxy]-2-oxoethyl] 3-(methylamino)propanoate is C=C1N=C(N)C=CN1C1OC(COP(=O)(O)OCOC(=O)COC(=O)CCNC)CC1F.

What is the InChIKey of [2-[[[5-(4-amino-2-methylidenepyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethoxy]-2-oxoethyl] 3-(methylamino)propanoate?

The InChIKey is ZMTPKLXNEXCFFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26FN4O9P/c1-11-21-14(19)4-6-22(11)17-13(18)7-12(31-17)8-29-32(25,26)30-10-28-16(24)9-27-15(23)3-5-20-2/h4,6,12-13,17,20H,1,3,5,7-10H2,2H3,(H2,19,21)(H,25,26).

What are the key properties of [2-[[[5-(4-amino-2-methylidenepyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethoxy]-2-oxoethyl] 3-(methylamino)propanoate?

[2-[[[5-(4-amino-2-methylidenepyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethoxy]-2-oxoethyl] 3-(methylamino)propanoate has a molecular weight of 480.39 g/mol, XLogP of -0.12, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[[5-(4-amino-2-methylidenepyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethoxy]-2-oxoethyl] 3-(methylamino)propanoate is sourced from PubChem (CID 146246865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).