propan-2-yl (2R)-2-[[[(2R,3R,4R)-4-chloro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate

C26H30ClFN3O9P — CID 118970423

About propan-2-yl (2R)-2-[[[(2R,3R,4R)-4-chloro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate

propan-2-yl (2R)-2-[[[(2R,3R,4R)-4-chloro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (PubChem CID 118970423) has the molecular formula C26H30ClFN3O9P and a molecular weight of 613.96 g/mol. Its IUPAC name is propan-2-yl (2R)-2-[[[(2R,3R,4R)-4-chloro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2R)-2-[[[(2R,3R,4R)-4-chloro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
• PubChem CID: 118970423
• Molecular Formula: C26H30ClFN3O9P
• Molecular Weight: 613.96 g/mol
• Exact Mass: 613.14
• IUPAC Name: propan-2-yl (2R)-2-[[[(2R,3R,4R)-4-chloro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
• SMILES: CC(C)OC(=O)[C@@H](C)N[P@](=O)(OC[C@H]1OC(n2cc(F)c(=O)[nH]c2=O)[C@](C)(Cl)[C@@H]1O)Oc1cccc2ccccc12
• InChI: InChI=1S/C26H30ClFN3O9P/c1-14(2)38-23(34)15(3)30-41(36,40-19-11-7-9-16-8-5-6-10-17(16)19)37-13-20-21(32)26(4,27)24(39-20)31-12-18(28)22(33)29-25(31)35/h5-12,14-15,20-21,24,32H,13H2,1-4H3,(H,30,36)(H,29,33,35)/t15-,20-,21-,24?,26-,41+/m1/s1
• InChIKey: FKKZMZSEPWUSOD-IOFSTHLJSA-N
• XLogP: 3.22
• TPSA: 158.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.96
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2R)-2-[[[(2R,3R,4R)-4-chloro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2R)-2-[[[(2R,3R,4R)-4-chloro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (CID 118970423) is propan-2-yl (2R)-2-[[[(2R,3R,4R)-4-chloro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2R)-2-[[[(2R,3R,4R)-4-chloro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl (2R)-2-[[[(2R,3R,4R)-4-chloro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate is CC(C)OC(=O)[C@@H](C)N[P@](=O)(OC[C@H]1OC(n2cc(F)c(=O)[nH]c2=O)[C@](C)(Cl)[C@@H]1O)Oc1cccc2ccccc12.

What is the InChIKey of propan-2-yl (2R)-2-[[[(2R,3R,4R)-4-chloro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The InChIKey is FKKZMZSEPWUSOD-IOFSTHLJSA-N. The full InChI is InChI=1S/C26H30ClFN3O9P/c1-14(2)38-23(34)15(3)30-41(36,40-19-11-7-9-16-8-5-6-10-17(16)19)37-13-20-21(32)26(4,27)24(39-20)31-12-18(28)22(33)29-25(31)35/h5-12,14-15,20-21,24,32H,13H2,1-4H3,(H,30,36)(H,29,33,35)/t15-,20-,21-,24?,26-,41+/m1/s1.

What are the key properties of propan-2-yl (2R)-2-[[[(2R,3R,4R)-4-chloro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

propan-2-yl (2R)-2-[[[(2R,3R,4R)-4-chloro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate has a molecular weight of 613.96 g/mol, XLogP of 3.22, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2R)-2-[[[(2R,3R,4R)-4-chloro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate is sourced from PubChem (CID 118970423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).