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

C27H31FN3O10P — CID 129151997

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

oxan-4-yl (2S)-2-[[[(3R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (PubChem CID 129151997) has the molecular formula C27H31FN3O10P and a molecular weight of 607.53 g/mol. Its IUPAC name is oxan-4-yl (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: oxan-4-yl (2S)-2-[[[(3R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
• PubChem CID: 129151997
• Molecular Formula: C27H31FN3O10P
• Molecular Weight: 607.53 g/mol
• Exact Mass: 607.17
• IUPAC Name: oxan-4-yl (2S)-2-[[[(3R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
• SMILES: C[C@H](NP(=O)(OCC1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@H]1O)Oc1cccc2ccccc12)C(=O)OC1CCOCC1
• InChI: InChI=1S/C27H31FN3O10P/c1-16(26(34)39-18-9-11-37-12-10-18)30-42(36,41-22-8-4-6-17-5-2-3-7-19(17)22)38-15-23-21(32)13-24(40-23)31-14-20(28)25(33)29-27(31)35/h2-8,14,16,18,21,23-24,32H,9-13,15H2,1H3,(H,30,36)(H,29,33,35)/t16-,21+,23?,24+,42?/m0/s1
• InChIKey: GTRLZDWIXZKLGN-DJEMATNOSA-N
• XLogP: 2.38
• TPSA: 167.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.53
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of oxan-4-yl (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 oxan-4-yl (2S)-2-[[[(3R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (CID 129151997) is oxan-4-yl (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 oxan-4-yl (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 oxan-4-yl (2S)-2-[[[(3R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate is C[C@H](NP(=O)(OCC1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@H]1O)Oc1cccc2ccccc12)C(=O)OC1CCOCC1.

What is the InChIKey of oxan-4-yl (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 GTRLZDWIXZKLGN-DJEMATNOSA-N. The full InChI is InChI=1S/C27H31FN3O10P/c1-16(26(34)39-18-9-11-37-12-10-18)30-42(36,41-22-8-4-6-17-5-2-3-7-19(17)22)38-15-23-21(32)13-24(40-23)31-14-20(28)25(33)29-27(31)35/h2-8,14,16,18,21,23-24,32H,9-13,15H2,1H3,(H,30,36)(H,29,33,35)/t16-,21+,23?,24+,42?/m0/s1.

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

oxan-4-yl (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 607.53 g/mol, XLogP of 2.38, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for oxan-4-yl (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 129151997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).