propan-2-yl (2S)-3-[[[(2R,3S,5R)-4-chloro-4-(2-chloroethynyl)-5-(2,4-dioxo-1,3,5-triazin-1-yl)-3-hydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[[(2R,3S,5R)-4-chloro-4-(2-chloroethynyl)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-3-hydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[[(2R,3S,5R)-4-chloro-4-(2-chloroethynyl)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate

C70H78Cl6FN8O27P3 — CID 158485664

About propan-2-yl (2S)-3-[[[(2R,3S,5R)-4-chloro-4-(2-chloroethynyl)-5-(2,4-dioxo-1,3,5-triazin-1-yl)-3-hydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[[(2R,3S,5R)-4-chloro-4-(2-chloroethynyl)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-3-hydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[[(2R,3S,5R)-4-chloro-4-(2-chloroethynyl)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate

propan-2-yl (2S)-3-[[[(2R,3S,5R)-4-chloro-4-(2-chloroethynyl)-5-(2,4-dioxo-1,3,5-triazin-1-yl)-3-hydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[[(2R,3S,5R)-4-chloro-4-(2-chloroethynyl)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-3-hydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[[(2R,3S,5R)-4-chloro-4-(2-chloroethynyl)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate (PubChem CID 158485664) has the molecular formula C70H78Cl6FN8O27P3 and a molecular weight of 1794.10 g/mol. Its IUPAC name is propan-2-yl (2S)-3-[[[(2R,3S,5R)-4-chloro-4-(2-chloroethynyl)-5-(2,4-dioxo-1,3,5-triazin-1-yl)-3-hydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[[(2R,3S,5R)-4-chloro-4-(2-chloroethynyl)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-3-hydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[[(2R,3S,5R)-4-chloro-4-(2-chloroethynyl)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-3-[[[(2R,3S,5R)-4-chloro-4-(2-chloroethynyl)-5-(2,4-dioxo-1,3,5-triazin-1-yl)-3-hydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[[(2R,3S,5R)-4-chloro-4-(2-chloroethynyl)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-3-hydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[[(2R,3S,5R)-4-chloro-4-(2-chloroethynyl)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate
• PubChem CID: 158485664
• Molecular Formula: C70H78Cl6FN8O27P3
• Molecular Weight: 1794.10 g/mol
• Exact Mass: 1790.27
• IUPAC Name: propan-2-yl (2S)-3-[[[(2R,3S,5R)-4-chloro-4-(2-chloroethynyl)-5-(2,4-dioxo-1,3,5-triazin-1-yl)-3-hydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[[(2R,3S,5R)-4-chloro-4-(2-chloroethynyl)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-3-hydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[[(2R,3S,5R)-4-chloro-4-(2-chloroethynyl)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate
• SMILES: [2H]C([2H])(O[P@@](=O)(C[C@@H](C)C(=O)OC(C)C)Oc1ccccc1)[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C(Cl)(C#CCl)[C@H]1O.[2H]C([2H])(O[P@@](=O)(C[C@@H](C)C(=O)OC(C)C)Oc1ccccc1)[C@H]1O[C@@H](n2cnc(=O)[nH]c2=O)C(Cl)(C#CCl)[C@H]1O.[2H]C([2H])(O[P@@](=O)(C[C@@H](C)C(=O)OC(C)C)Oc1ccccc1)[C@H]1O[C@@H](n2ncc(=O)[nH]c2=O)C(Cl)(C#CCl)[C@H]1O
• InChI: InChI=1S/C24H26Cl2FN2O9P.2C23H26Cl2N3O9P/c1-14(2)36-21(32)15(3)13-39(34,38-16-7-5-4-6-8-16)35-12-18-19(30)24(26,9-10-25)22(37-18)29-11-17(27)20(31)28-23(29)33;1-14(2)35-20(31)15(3)13-38(33,37-16-7-5-4-6-8-16)34-12-17-19(30)23(25,9-10-24)21(36-17)28-22(32)27-18(29)11-26-28;1-14(2)35-19(30)15(3)12-38(33,37-16-7-5-4-6-8-16)34-11-17-18(29)23(25,9-10-24)20(36-17)28-13-26-21(31)27-22(28)32/h4-8,11,14-15,18-19,22,30H,12-13H2,1-3H3,(H,28,31,33);4-8,11,14-15,17,19,21,30H,12-13H2,1-3H3,(H,27,29,32);4-8,13-15,17-18,20,29H,11-12H2,1-3H3,(H,27,31,32)/t15-,18-,19+,22-,24?,39+;15-,17-,19+,21-,23?,38+;15-,17-,18+,20-,23?,38+/m111/s1/i2*12D2;11D2
• InChIKey: HIBKRWXLZMHEPX-YFHBDERDSA-N
• XLogP: 7.47
• TPSA: 464.23 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 32
• Rotatable Bonds: 30
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1794.10
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-3-[[[(2R,3S,5R)-4-chloro-4-(2-chloroethynyl)-5-(2,4-dioxo-1,3,5-triazin-1-yl)-3-hydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[[(2R,3S,5R)-4-chloro-4-(2-chloroethynyl)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-3-hydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[[(2R,3S,5R)-4-chloro-4-(2-chloroethynyl)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate?

The IUPAC name of propan-2-yl (2S)-3-[[[(2R,3S,5R)-4-chloro-4-(2-chloroethynyl)-5-(2,4-dioxo-1,3,5-triazin-1-yl)-3-hydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[[(2R,3S,5R)-4-chloro-4-(2-chloroethynyl)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-3-hydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[[(2R,3S,5R)-4-chloro-4-(2-chloroethynyl)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate (CID 158485664) is propan-2-yl (2S)-3-[[[(2R,3S,5R)-4-chloro-4-(2-chloroethynyl)-5-(2,4-dioxo-1,3,5-triazin-1-yl)-3-hydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[[(2R,3S,5R)-4-chloro-4-(2-chloroethynyl)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-3-hydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[[(2R,3S,5R)-4-chloro-4-(2-chloroethynyl)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate.

What is the SMILES notation for propan-2-yl (2S)-3-[[[(2R,3S,5R)-4-chloro-4-(2-chloroethynyl)-5-(2,4-dioxo-1,3,5-triazin-1-yl)-3-hydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[[(2R,3S,5R)-4-chloro-4-(2-chloroethynyl)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-3-hydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[[(2R,3S,5R)-4-chloro-4-(2-chloroethynyl)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate?

The canonical SMILES for propan-2-yl (2S)-3-[[[(2R,3S,5R)-4-chloro-4-(2-chloroethynyl)-5-(2,4-dioxo-1,3,5-triazin-1-yl)-3-hydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[[(2R,3S,5R)-4-chloro-4-(2-chloroethynyl)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-3-hydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[[(2R,3S,5R)-4-chloro-4-(2-chloroethynyl)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate is [2H]C([2H])(O[P@@](=O)(C[C@@H](C)C(=O)OC(C)C)Oc1ccccc1)[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C(Cl)(C#CCl)[C@H]1O.[2H]C([2H])(O[P@@](=O)(C[C@@H](C)C(=O)OC(C)C)Oc1ccccc1)[C@H]1O[C@@H](n2cnc(=O)[nH]c2=O)C(Cl)(C#CCl)[C@H]1O.[2H]C([2H])(O[P@@](=O)(C[C@@H](C)C(=O)OC(C)C)Oc1ccccc1)[C@H]1O[C@@H](n2ncc(=O)[nH]c2=O)C(Cl)(C#CCl)[C@H]1O.

What is the InChIKey of propan-2-yl (2S)-3-[[[(2R,3S,5R)-4-chloro-4-(2-chloroethynyl)-5-(2,4-dioxo-1,3,5-triazin-1-yl)-3-hydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[[(2R,3S,5R)-4-chloro-4-(2-chloroethynyl)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-3-hydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[[(2R,3S,5R)-4-chloro-4-(2-chloroethynyl)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate?

The InChIKey is HIBKRWXLZMHEPX-YFHBDERDSA-N. The full InChI is InChI=1S/C24H26Cl2FN2O9P.2C23H26Cl2N3O9P/c1-14(2)36-21(32)15(3)13-39(34,38-16-7-5-4-6-8-16)35-12-18-19(30)24(26,9-10-25)22(37-18)29-11-17(27)20(31)28-23(29)33;1-14(2)35-20(31)15(3)13-38(33,37-16-7-5-4-6-8-16)34-12-17-19(30)23(25,9-10-24)21(36-17)28-22(32)27-18(29)11-26-28;1-14(2)35-19(30)15(3)12-38(33,37-16-7-5-4-6-8-16)34-11-17-18(29)23(25,9-10-24)20(36-17)28-13-26-21(31)27-22(28)32/h4-8,11,14-15,18-19,22,30H,12-13H2,1-3H3,(H,28,31,33);4-8,11,14-15,17,19,21,30H,12-13H2,1-3H3,(H,27,29,32);4-8,13-15,17-18,20,29H,11-12H2,1-3H3,(H,27,31,32)/t15-,18-,19+,22-,24?,39+;15-,17-,19+,21-,23?,38+;15-,17-,18+,20-,23?,38+/m111/s1/i2*12D2;11D2.

What are the key properties of propan-2-yl (2S)-3-[[[(2R,3S,5R)-4-chloro-4-(2-chloroethynyl)-5-(2,4-dioxo-1,3,5-triazin-1-yl)-3-hydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[[(2R,3S,5R)-4-chloro-4-(2-chloroethynyl)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-3-hydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[[(2R,3S,5R)-4-chloro-4-(2-chloroethynyl)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate?

propan-2-yl (2S)-3-[[[(2R,3S,5R)-4-chloro-4-(2-chloroethynyl)-5-(2,4-dioxo-1,3,5-triazin-1-yl)-3-hydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[[(2R,3S,5R)-4-chloro-4-(2-chloroethynyl)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-3-hydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[[(2R,3S,5R)-4-chloro-4-(2-chloroethynyl)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate has a molecular weight of 1794.10 g/mol, XLogP of 7.47, 30 rotatable bonds, 6 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-3-[[[(2R,3S,5R)-4-chloro-4-(2-chloroethynyl)-5-(2,4-dioxo-1,3,5-triazin-1-yl)-3-hydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[[(2R,3S,5R)-4-chloro-4-(2-chloroethynyl)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-3-hydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[[(2R,3S,5R)-4-chloro-4-(2-chloroethynyl)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate is sourced from PubChem (CID 158485664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).