pentyl (2S)-2-[[[(3R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate

C27H33FN3O9P — CID 129152015

About pentyl (2S)-2-[[[(3R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate

pentyl (2S)-2-[[[(3R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (PubChem CID 129152015) has the molecular formula C27H33FN3O9P and a molecular weight of 593.55 g/mol. Its IUPAC name is pentyl (2S)-2-[[[(3R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: pentyl (2S)-2-[[[(3R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
• PubChem CID: 129152015
• Molecular Formula: C27H33FN3O9P
• Molecular Weight: 593.55 g/mol
• Exact Mass: 593.19
• IUPAC Name: pentyl (2S)-2-[[[(3R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
• SMILES: CCCCCOC(=O)[C@H](C)NP(=O)(OCC1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@H]1O)Oc1cccc2ccccc12
• InChI: InChI=1S/C27H33FN3O9P/c1-3-4-7-13-37-26(34)17(2)30-41(36,40-22-12-8-10-18-9-5-6-11-19(18)22)38-16-23-21(32)14-24(39-23)31-15-20(28)25(33)29-27(31)35/h5-6,8-12,15,17,21,23-24,32H,3-4,7,13-14,16H2,1-2H3,(H,30,36)(H,29,33,35)/t17-,21+,23?,24+,41?/m0/s1
• InChIKey: VHXUMDFDTPHNJE-XXTDDLGSSA-N
• XLogP: 3.39
• TPSA: 158.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.55
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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 pentyl (2S)-2-[[[(3R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The IUPAC name of pentyl (2S)-2-[[[(3R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (CID 129152015) is pentyl (2S)-2-[[[(3R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate.

What is the SMILES notation for pentyl (2S)-2-[[[(3R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The canonical SMILES for pentyl (2S)-2-[[[(3R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate is CCCCCOC(=O)[C@H](C)NP(=O)(OCC1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@H]1O)Oc1cccc2ccccc12.

What is the InChIKey of pentyl (2S)-2-[[[(3R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The InChIKey is VHXUMDFDTPHNJE-XXTDDLGSSA-N. The full InChI is InChI=1S/C27H33FN3O9P/c1-3-4-7-13-37-26(34)17(2)30-41(36,40-22-12-8-10-18-9-5-6-11-19(18)22)38-16-23-21(32)14-24(39-23)31-15-20(28)25(33)29-27(31)35/h5-6,8-12,15,17,21,23-24,32H,3-4,7,13-14,16H2,1-2H3,(H,30,36)(H,29,33,35)/t17-,21+,23?,24+,41?/m0/s1.

What are the key properties of pentyl (2S)-2-[[[(3R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

pentyl (2S)-2-[[[(3R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate has a molecular weight of 593.55 g/mol, XLogP of 3.39, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for pentyl (2S)-2-[[[(3R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate is sourced from PubChem (CID 129152015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).