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

C23H27ClN3O9P — CID 157132678

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

propan-2-yl (2S)-3-[[[(2R,3S,5R)-4-chloro-5-(2,4-dioxo-1,3,5-triazin-1-yl)-4-ethynyl-3-hydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate (PubChem CID 157132678) has the molecular formula C23H27ClN3O9P and a molecular weight of 557.92 g/mol. Its IUPAC name is propan-2-yl (2S)-3-[[[(2R,3S,5R)-4-chloro-5-(2,4-dioxo-1,3,5-triazin-1-yl)-4-ethynyl-3-hydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-3-[[[(2R,3S,5R)-4-chloro-5-(2,4-dioxo-1,3,5-triazin-1-yl)-4-ethynyl-3-hydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate
• PubChem CID: 157132678
• Molecular Formula: C23H27ClN3O9P
• Molecular Weight: 557.92 g/mol
• Exact Mass: 557.13
• IUPAC Name: propan-2-yl (2S)-3-[[[(2R,3S,5R)-4-chloro-5-(2,4-dioxo-1,3,5-triazin-1-yl)-4-ethynyl-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](n2cnc(=O)[nH]c2=O)C(Cl)(C#C)[C@H]1O
• InChI: InChI=1S/C23H27ClN3O9P/c1-5-23(24)18(28)17(35-20(23)27-13-25-21(30)26-22(27)31)11-33-37(32,36-16-9-7-6-8-10-16)12-15(4)19(29)34-14(2)3/h1,6-10,13-15,17-18,20,28H,11-12H2,2-4H3,(H,26,30,31)/t15-,17-,18+,20-,23?,37+/m1/s1/i11D2
• InChIKey: XWHIPCLYAAQFDD-YQLHZSGISA-N
• XLogP: 1.68
• TPSA: 159.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.92
LogP ≤ 5	1.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'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-5-(2,4-dioxo-1,3,5-triazin-1-yl)-4-ethynyl-3-hydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate?

The IUPAC name of propan-2-yl (2S)-3-[[[(2R,3S,5R)-4-chloro-5-(2,4-dioxo-1,3,5-triazin-1-yl)-4-ethynyl-3-hydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate (CID 157132678) is propan-2-yl (2S)-3-[[[(2R,3S,5R)-4-chloro-5-(2,4-dioxo-1,3,5-triazin-1-yl)-4-ethynyl-3-hydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate.

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

The canonical SMILES for propan-2-yl (2S)-3-[[[(2R,3S,5R)-4-chloro-5-(2,4-dioxo-1,3,5-triazin-1-yl)-4-ethynyl-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](n2cnc(=O)[nH]c2=O)C(Cl)(C#C)[C@H]1O.

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

The InChIKey is XWHIPCLYAAQFDD-YQLHZSGISA-N. The full InChI is InChI=1S/C23H27ClN3O9P/c1-5-23(24)18(28)17(35-20(23)27-13-25-21(30)26-22(27)31)11-33-37(32,36-16-9-7-6-8-10-16)12-15(4)19(29)34-14(2)3/h1,6-10,13-15,17-18,20,28H,11-12H2,2-4H3,(H,26,30,31)/t15-,17-,18+,20-,23?,37+/m1/s1/i11D2.

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

propan-2-yl (2S)-3-[[[(2R,3S,5R)-4-chloro-5-(2,4-dioxo-1,3,5-triazin-1-yl)-4-ethynyl-3-hydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate has a molecular weight of 557.92 g/mol, XLogP of 1.68, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-3-[[[(2R,3S,5R)-4-chloro-5-(2,4-dioxo-1,3,5-triazin-1-yl)-4-ethynyl-3-hydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate is sourced from PubChem (CID 157132678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).