ethyl (2S)-2-[[(2R,3S,5R)-5-[4-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]-2-oxopyrimidin-1-yl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]oxypropanoate

C29H32ClF2N3O12P2 — CID 164942900

About ethyl (2S)-2-[[(2R,3S,5R)-5-[4-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]-2-oxopyrimidin-1-yl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]oxypropanoate

ethyl (2S)-2-[[(2R,3S,5R)-5-[4-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]-2-oxopyrimidin-1-yl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]oxypropanoate (PubChem CID 164942900) has the molecular formula C29H32ClF2N3O12P2 and a molecular weight of 749.98 g/mol. Its IUPAC name is ethyl (2S)-2-[[(2R,3S,5R)-5-[4-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]-2-oxopyrimidin-1-yl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]oxypropanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[[(2R,3S,5R)-5-[4-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]-2-oxopyrimidin-1-yl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]oxypropanoate
• PubChem CID: 164942900
• Molecular Formula: C29H32ClF2N3O12P2
• Molecular Weight: 749.98 g/mol
• Exact Mass: 749.11
• IUPAC Name: ethyl (2S)-2-[[(2R,3S,5R)-5-[4-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]-2-oxopyrimidin-1-yl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]oxypropanoate
• SMILES: CCOC(=O)[C@H](C)OP(=O)(OC[C@H]1O[C@@H](n2ccc(NP3(=O)OCCC(c4cccc(Cl)c4)O3)nc2=O)C(F)(F)[C@H]1O)Oc1ccccc1
• InChI: InChI=1S/C29H32ClF2N3O12P2/c1-3-41-26(37)18(2)45-49(40,46-21-10-5-4-6-11-21)43-17-23-25(36)29(31,32)27(44-23)35-14-12-24(33-28(35)38)34-48(39)42-15-13-22(47-48)19-8-7-9-20(30)16-19/h4-12,14,16,18,22-23,25,27,36H,3,13,15,17H2,1-2H3,(H,33,34,38,39)/t18-,22?,23+,25-,27+,48?,49?/m0/s1
• InChIKey: XDAUSEVEPYHPQE-HCRGOKSVSA-N
• XLogP: 5.66
• TPSA: 182.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	749.98
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[(2R,3S,5R)-5-[4-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]-2-oxopyrimidin-1-yl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]oxypropanoate?

The IUPAC name of ethyl (2S)-2-[[(2R,3S,5R)-5-[4-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]-2-oxopyrimidin-1-yl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]oxypropanoate (CID 164942900) is ethyl (2S)-2-[[(2R,3S,5R)-5-[4-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]-2-oxopyrimidin-1-yl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]oxypropanoate.

What is the SMILES notation for ethyl (2S)-2-[[(2R,3S,5R)-5-[4-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]-2-oxopyrimidin-1-yl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]oxypropanoate?

The canonical SMILES for ethyl (2S)-2-[[(2R,3S,5R)-5-[4-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]-2-oxopyrimidin-1-yl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]oxypropanoate is CCOC(=O)[C@H](C)OP(=O)(OC[C@H]1O[C@@H](n2ccc(NP3(=O)OCCC(c4cccc(Cl)c4)O3)nc2=O)C(F)(F)[C@H]1O)Oc1ccccc1.

What is the InChIKey of ethyl (2S)-2-[[(2R,3S,5R)-5-[4-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]-2-oxopyrimidin-1-yl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]oxypropanoate?

The InChIKey is XDAUSEVEPYHPQE-HCRGOKSVSA-N. The full InChI is InChI=1S/C29H32ClF2N3O12P2/c1-3-41-26(37)18(2)45-49(40,46-21-10-5-4-6-11-21)43-17-23-25(36)29(31,32)27(44-23)35-14-12-24(33-28(35)38)34-48(39)42-15-13-22(47-48)19-8-7-9-20(30)16-19/h4-12,14,16,18,22-23,25,27,36H,3,13,15,17H2,1-2H3,(H,33,34,38,39)/t18-,22?,23+,25-,27+,48?,49?/m0/s1.

What are the key properties of ethyl (2S)-2-[[(2R,3S,5R)-5-[4-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]-2-oxopyrimidin-1-yl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]oxypropanoate?

ethyl (2S)-2-[[(2R,3S,5R)-5-[4-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]-2-oxopyrimidin-1-yl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]oxypropanoate has a molecular weight of 749.98 g/mol, XLogP of 5.66, 13 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[[(2R,3S,5R)-5-[4-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]-2-oxopyrimidin-1-yl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]oxypropanoate is sourced from PubChem (CID 164942900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).