propan-2-yl (2S)-2-[[[dideuterio-[(2R,3R,4R,5R)-2-deuterio-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]-phenoxyphosphoryl]amino]propanoate

C22H29FN3O9P — CID 121325177

About propan-2-yl (2S)-2-[[[dideuterio-[(2R,3R,4R,5R)-2-deuterio-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]-phenoxyphosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[[dideuterio-[(2R,3R,4R,5R)-2-deuterio-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]-phenoxyphosphoryl]amino]propanoate (PubChem CID 121325177) has the molecular formula C22H29FN3O9P and a molecular weight of 532.48 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[dideuterio-[(2R,3R,4R,5R)-2-deuterio-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[dideuterio-[(2R,3R,4R,5R)-2-deuterio-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 121325177
• Molecular Formula: C22H29FN3O9P
• Molecular Weight: 532.48 g/mol
• Exact Mass: 532.18
• IUPAC Name: propan-2-yl (2S)-2-[[[dideuterio-[(2R,3R,4R,5R)-2-deuterio-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]-phenoxyphosphoryl]amino]propanoate
• SMILES: [2H]C([2H])(O[P@@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc1ccccc1)[C@@]1([2H])O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O
• InChI: InChI=1S/C22H29FN3O9P/c1-13(2)33-19(29)14(3)25-36(31,35-15-8-6-5-7-9-15)32-12-16-18(28)22(4,23)20(34-16)26-11-10-17(27)24-21(26)30/h5-11,13-14,16,18,20,28H,12H2,1-4H3,(H,25,31)(H,24,27,30)/t14-,16+,18+,20+,22+,36-/m0/s1/i12D2,16D
• InChIKey: TTZHDVOVKQGIBA-YPNWLELWSA-N
• XLogP: 1.66
• TPSA: 158.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.48
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[[dideuterio-[(2R,3R,4R,5R)-2-deuterio-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[dideuterio-[(2R,3R,4R,5R)-2-deuterio-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]-phenoxyphosphoryl]amino]propanoate (CID 121325177) is propan-2-yl (2S)-2-[[[dideuterio-[(2R,3R,4R,5R)-2-deuterio-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[[[dideuterio-[(2R,3R,4R,5R)-2-deuterio-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[[dideuterio-[(2R,3R,4R,5R)-2-deuterio-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]-phenoxyphosphoryl]amino]propanoate is [2H]C([2H])(O[P@@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc1ccccc1)[C@@]1([2H])O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O.

What is the InChIKey of propan-2-yl (2S)-2-[[[dideuterio-[(2R,3R,4R,5R)-2-deuterio-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]-phenoxyphosphoryl]amino]propanoate?

The InChIKey is TTZHDVOVKQGIBA-YPNWLELWSA-N. The full InChI is InChI=1S/C22H29FN3O9P/c1-13(2)33-19(29)14(3)25-36(31,35-15-8-6-5-7-9-15)32-12-16-18(28)22(4,23)20(34-16)26-11-10-17(27)24-21(26)30/h5-11,13-14,16,18,20,28H,12H2,1-4H3,(H,25,31)(H,24,27,30)/t14-,16+,18+,20+,22+,36-/m0/s1/i12D2,16D.

What are the key properties of propan-2-yl (2S)-2-[[[dideuterio-[(2R,3R,4R,5R)-2-deuterio-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]-phenoxyphosphoryl]amino]propanoate?

propan-2-yl (2S)-2-[[[dideuterio-[(2R,3R,4R,5R)-2-deuterio-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]-phenoxyphosphoryl]amino]propanoate has a molecular weight of 532.48 g/mol, XLogP of 1.66, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[[dideuterio-[(2R,3R,4R,5R)-2-deuterio-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 121325177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).