[2-[[[(2S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethoxy]-2-oxoethyl] 3-(propylamino)propanoate

C18H28FN4O10P — CID 146366512

About [2-[[[(2S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethoxy]-2-oxoethyl] 3-(propylamino)propanoate

[2-[[[(2S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethoxy]-2-oxoethyl] 3-(propylamino)propanoate (PubChem CID 146366512) has the molecular formula C18H28FN4O10P and a molecular weight of 510.41 g/mol. Its IUPAC name is [2-[[[(2S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethoxy]-2-oxoethyl] 3-(propylamino)propanoate.

Molecular Properties

• Compound Name: [2-[[[(2S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethoxy]-2-oxoethyl] 3-(propylamino)propanoate
• PubChem CID: 146366512
• Molecular Formula: C18H28FN4O10P
• Molecular Weight: 510.41 g/mol
• Exact Mass: 510.15
• IUPAC Name: [2-[[[(2S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethoxy]-2-oxoethyl] 3-(propylamino)propanoate
• SMILES: CCCNCCC(=O)OCC(=O)OCOP(=O)(O)OC[C@@H]1C[C@H](F)[C@H](n2ccc(N)nc2=O)O1
• InChI: InChI=1S/C18H28FN4O10P/c1-2-5-21-6-3-15(24)29-10-16(25)30-11-32-34(27,28)31-9-12-8-13(19)17(33-12)23-7-4-14(20)22-18(23)26/h4,7,12-13,17,21H,2-3,5-6,8-11H2,1H3,(H,27,28)(H2,20,22,26)/t12-,13-,17+/m0/s1
• InChIKey: MQQKPJJIZLMGKW-GDZNZVCISA-N
• XLogP: 0.02
• TPSA: 190.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.41
LogP ≤ 5	0.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[[[(2S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethoxy]-2-oxoethyl] 3-(propylamino)propanoate?

The IUPAC name of [2-[[[(2S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethoxy]-2-oxoethyl] 3-(propylamino)propanoate (CID 146366512) is [2-[[[(2S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethoxy]-2-oxoethyl] 3-(propylamino)propanoate.

What is the SMILES notation for [2-[[[(2S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethoxy]-2-oxoethyl] 3-(propylamino)propanoate?

The canonical SMILES for [2-[[[(2S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethoxy]-2-oxoethyl] 3-(propylamino)propanoate is CCCNCCC(=O)OCC(=O)OCOP(=O)(O)OC[C@@H]1C[C@H](F)[C@H](n2ccc(N)nc2=O)O1.

What is the InChIKey of [2-[[[(2S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethoxy]-2-oxoethyl] 3-(propylamino)propanoate?

The InChIKey is MQQKPJJIZLMGKW-GDZNZVCISA-N. The full InChI is InChI=1S/C18H28FN4O10P/c1-2-5-21-6-3-15(24)29-10-16(25)30-11-32-34(27,28)31-9-12-8-13(19)17(33-12)23-7-4-14(20)22-18(23)26/h4,7,12-13,17,21H,2-3,5-6,8-11H2,1H3,(H,27,28)(H2,20,22,26)/t12-,13-,17+/m0/s1.

What are the key properties of [2-[[[(2S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethoxy]-2-oxoethyl] 3-(propylamino)propanoate?

[2-[[[(2S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethoxy]-2-oxoethyl] 3-(propylamino)propanoate has a molecular weight of 510.41 g/mol, XLogP of 0.02, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[[(2S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethoxy]-2-oxoethyl] 3-(propylamino)propanoate is sourced from PubChem (CID 146366512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).