propan-2-yl (2S)-3-[[[(2R,3S,5R)-5-(5-amino-3-oxo-1,2,4-triazin-2-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate

C23H29N4O9P — CID 161217889

About propan-2-yl (2S)-3-[[[(2R,3S,5R)-5-(5-amino-3-oxo-1,2,4-triazin-2-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate

propan-2-yl (2S)-3-[[[(2R,3S,5R)-5-(5-amino-3-oxo-1,2,4-triazin-2-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate (PubChem CID 161217889) has the molecular formula C23H29N4O9P and a molecular weight of 538.49 g/mol. Its IUPAC name is propan-2-yl (2S)-3-[[[(2R,3S,5R)-5-(5-amino-3-oxo-1,2,4-triazin-2-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-3-[[[(2R,3S,5R)-5-(5-amino-3-oxo-1,2,4-triazin-2-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate
• PubChem CID: 161217889
• Molecular Formula: C23H29N4O9P
• Molecular Weight: 538.49 g/mol
• Exact Mass: 538.18
• IUPAC Name: propan-2-yl (2S)-3-[[[(2R,3S,5R)-5-(5-amino-3-oxo-1,2,4-triazin-2-yl)-4-ethynyl-3,4-dihydroxyoxolan-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](n2ncc(N)nc2=O)C(O)(C#C)[C@H]1O
• InChI: InChI=1S/C23H29N4O9P/c1-5-23(31)19(28)17(35-21(23)27-22(30)26-18(24)11-25-27)12-33-37(32,36-16-9-7-6-8-10-16)13-15(4)20(29)34-14(2)3/h1,6-11,14-15,17,19,21,28,31H,12-13H2,2-4H3,(H2,24,26,30)/t15-,17-,19+,21-,23?,37+/m1/s1/i12D2
• InChIKey: AFRUDPYZTHJVDQ-JKMXNGFUSA-N
• XLogP: 0.72
• TPSA: 185.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.49
LogP ≤ 5	0.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

The IUPAC name of propan-2-yl (2S)-3-[[[(2R,3S,5R)-5-(5-amino-3-oxo-1,2,4-triazin-2-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate (CID 161217889) is propan-2-yl (2S)-3-[[[(2R,3S,5R)-5-(5-amino-3-oxo-1,2,4-triazin-2-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate.

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

The canonical SMILES for propan-2-yl (2S)-3-[[[(2R,3S,5R)-5-(5-amino-3-oxo-1,2,4-triazin-2-yl)-4-ethynyl-3,4-dihydroxyoxolan-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](n2ncc(N)nc2=O)C(O)(C#C)[C@H]1O.

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

The InChIKey is AFRUDPYZTHJVDQ-JKMXNGFUSA-N. The full InChI is InChI=1S/C23H29N4O9P/c1-5-23(31)19(28)17(35-21(23)27-22(30)26-18(24)11-25-27)12-33-37(32,36-16-9-7-6-8-10-16)13-15(4)20(29)34-14(2)3/h1,6-11,14-15,17,19,21,28,31H,12-13H2,2-4H3,(H2,24,26,30)/t15-,17-,19+,21-,23?,37+/m1/s1/i12D2.

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

propan-2-yl (2S)-3-[[[(2R,3S,5R)-5-(5-amino-3-oxo-1,2,4-triazin-2-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate has a molecular weight of 538.49 g/mol, XLogP of 0.72, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-3-[[[(2R,3S,5R)-5-(5-amino-3-oxo-1,2,4-triazin-2-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate is sourced from PubChem (CID 161217889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).