propan-2-yl (2S)-3-[[dideuterio-[(2R,3S,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-4-fluoro-3-hydroxy-4-prop-1-ynyloxolan-2-yl]methoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[dideuterio-[(2R,3S,5R)-4-fluoro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-prop-1-ynyloxolan-2-yl]methoxy]-phenoxyphosphoryl]-2-methylpropanoate

C49H58F3N5O18P2 — CID 162027991

About propan-2-yl (2S)-3-[[dideuterio-[(2R,3S,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-4-fluoro-3-hydroxy-4-prop-1-ynyloxolan-2-yl]methoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[dideuterio-[(2R,3S,5R)-4-fluoro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-prop-1-ynyloxolan-2-yl]methoxy]-phenoxyphosphoryl]-2-methylpropanoate

propan-2-yl (2S)-3-[[dideuterio-[(2R,3S,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-4-fluoro-3-hydroxy-4-prop-1-ynyloxolan-2-yl]methoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[dideuterio-[(2R,3S,5R)-4-fluoro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-prop-1-ynyloxolan-2-yl]methoxy]-phenoxyphosphoryl]-2-methylpropanoate (PubChem CID 162027991) has the molecular formula C49H58F3N5O18P2 and a molecular weight of 1127.99 g/mol. Its IUPAC name is propan-2-yl (2S)-3-[[dideuterio-[(2R,3S,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-4-fluoro-3-hydroxy-4-prop-1-ynyloxolan-2-yl]methoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[dideuterio-[(2R,3S,5R)-4-fluoro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-prop-1-ynyloxolan-2-yl]methoxy]-phenoxyphosphoryl]-2-methylpropanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-3-[[dideuterio-[(2R,3S,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-4-fluoro-3-hydroxy-4-prop-1-ynyloxolan-2-yl]methoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[dideuterio-[(2R,3S,5R)-4-fluoro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-prop-1-ynyloxolan-2-yl]methoxy]-phenoxyphosphoryl]-2-methylpropanoate
• PubChem CID: 162027991
• Molecular Formula: C49H58F3N5O18P2
• Molecular Weight: 1127.99 g/mol
• Exact Mass: 1127.35
• IUPAC Name: propan-2-yl (2S)-3-[[dideuterio-[(2R,3S,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-4-fluoro-3-hydroxy-4-prop-1-ynyloxolan-2-yl]methoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[dideuterio-[(2R,3S,5R)-4-fluoro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-prop-1-ynyloxolan-2-yl]methoxy]-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(F)(C#CC)[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(F)(C#CC)[C@H]1O
• InChI: InChI=1S/C25H29F2N2O9P.C24H29FN3O9P/c1-5-11-25(27)20(30)19(37-23(25)29-12-18(26)21(31)28-24(29)33)13-35-39(34,38-17-9-7-6-8-10-17)14-16(4)22(32)36-15(2)3;1-5-11-24(25)20(30)18(36-22(24)28-23(32)27-19(29)12-26-28)13-34-38(33,37-17-9-7-6-8-10-17)14-16(4)21(31)35-15(2)3/h6-10,12,15-16,19-20,23,30H,13-14H2,1-4H3,(H,28,31,33);6-10,12,15-16,18,20,22,30H,13-14H2,1-4H3,(H,27,29,32)/t16-,19-,20+,23-,25?,39+;16-,18-,20+,22-,24?,38+/m11/s1/i2*13D2
• InChIKey: YVQHIRWFUVAXAI-BSXNSHJESA-N
• XLogP: 4.34
• TPSA: 305.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 20
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1127.99
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

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-[[dideuterio-[(2R,3S,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-4-fluoro-3-hydroxy-4-prop-1-ynyloxolan-2-yl]methoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[dideuterio-[(2R,3S,5R)-4-fluoro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-prop-1-ynyloxolan-2-yl]methoxy]-phenoxyphosphoryl]-2-methylpropanoate?

The IUPAC name of propan-2-yl (2S)-3-[[dideuterio-[(2R,3S,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-4-fluoro-3-hydroxy-4-prop-1-ynyloxolan-2-yl]methoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[dideuterio-[(2R,3S,5R)-4-fluoro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-prop-1-ynyloxolan-2-yl]methoxy]-phenoxyphosphoryl]-2-methylpropanoate (CID 162027991) is propan-2-yl (2S)-3-[[dideuterio-[(2R,3S,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-4-fluoro-3-hydroxy-4-prop-1-ynyloxolan-2-yl]methoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[dideuterio-[(2R,3S,5R)-4-fluoro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-prop-1-ynyloxolan-2-yl]methoxy]-phenoxyphosphoryl]-2-methylpropanoate.

What is the SMILES notation for propan-2-yl (2S)-3-[[dideuterio-[(2R,3S,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-4-fluoro-3-hydroxy-4-prop-1-ynyloxolan-2-yl]methoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[dideuterio-[(2R,3S,5R)-4-fluoro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-prop-1-ynyloxolan-2-yl]methoxy]-phenoxyphosphoryl]-2-methylpropanoate?

The canonical SMILES for propan-2-yl (2S)-3-[[dideuterio-[(2R,3S,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-4-fluoro-3-hydroxy-4-prop-1-ynyloxolan-2-yl]methoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[dideuterio-[(2R,3S,5R)-4-fluoro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-prop-1-ynyloxolan-2-yl]methoxy]-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(F)(C#CC)[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(F)(C#CC)[C@H]1O.

What is the InChIKey of propan-2-yl (2S)-3-[[dideuterio-[(2R,3S,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-4-fluoro-3-hydroxy-4-prop-1-ynyloxolan-2-yl]methoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[dideuterio-[(2R,3S,5R)-4-fluoro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-prop-1-ynyloxolan-2-yl]methoxy]-phenoxyphosphoryl]-2-methylpropanoate?

The InChIKey is YVQHIRWFUVAXAI-BSXNSHJESA-N. The full InChI is InChI=1S/C25H29F2N2O9P.C24H29FN3O9P/c1-5-11-25(27)20(30)19(37-23(25)29-12-18(26)21(31)28-24(29)33)13-35-39(34,38-17-9-7-6-8-10-17)14-16(4)22(32)36-15(2)3;1-5-11-24(25)20(30)18(36-22(24)28-23(32)27-19(29)12-26-28)13-34-38(33,37-17-9-7-6-8-10-17)14-16(4)21(31)35-15(2)3/h6-10,12,15-16,19-20,23,30H,13-14H2,1-4H3,(H,28,31,33);6-10,12,15-16,18,20,22,30H,13-14H2,1-4H3,(H,27,29,32)/t16-,19-,20+,23-,25?,39+;16-,18-,20+,22-,24?,38+/m11/s1/i2*13D2.

What are the key properties of propan-2-yl (2S)-3-[[dideuterio-[(2R,3S,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-4-fluoro-3-hydroxy-4-prop-1-ynyloxolan-2-yl]methoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[dideuterio-[(2R,3S,5R)-4-fluoro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-prop-1-ynyloxolan-2-yl]methoxy]-phenoxyphosphoryl]-2-methylpropanoate?

propan-2-yl (2S)-3-[[dideuterio-[(2R,3S,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-4-fluoro-3-hydroxy-4-prop-1-ynyloxolan-2-yl]methoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[dideuterio-[(2R,3S,5R)-4-fluoro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-prop-1-ynyloxolan-2-yl]methoxy]-phenoxyphosphoryl]-2-methylpropanoate has a molecular weight of 1127.99 g/mol, XLogP of 4.34, 20 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-3-[[dideuterio-[(2R,3S,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-4-fluoro-3-hydroxy-4-prop-1-ynyloxolan-2-yl]methoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[dideuterio-[(2R,3S,5R)-4-fluoro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-prop-1-ynyloxolan-2-yl]methoxy]-phenoxyphosphoryl]-2-methylpropanoate is sourced from PubChem (CID 162027991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).