propan-2-yl (2S)-2-[[[dideuterio-[(2S,4R,5S)-3-hydroxy-4-isocyano-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]-phenoxyphosphoryl]amino]propanoate

C23H29N4O8PS — CID 162505148

About propan-2-yl (2S)-2-[[[dideuterio-[(2S,4R,5S)-3-hydroxy-4-isocyano-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]-phenoxyphosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[[dideuterio-[(2S,4R,5S)-3-hydroxy-4-isocyano-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]-phenoxyphosphoryl]amino]propanoate (PubChem CID 162505148) has the molecular formula C23H29N4O8PS and a molecular weight of 554.56 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[dideuterio-[(2S,4R,5S)-3-hydroxy-4-isocyano-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[dideuterio-[(2S,4R,5S)-3-hydroxy-4-isocyano-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 162505148
• Molecular Formula: C23H29N4O8PS
• Molecular Weight: 554.56 g/mol
• Exact Mass: 554.16
• IUPAC Name: propan-2-yl (2S)-2-[[[dideuterio-[(2S,4R,5S)-3-hydroxy-4-isocyano-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]-phenoxyphosphoryl]amino]propanoate
• SMILES: [2H]C([2H])(OP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc1ccccc1)[C@@H]1O[C@H](n2cc(C)c(=S)[nH]c2=O)[C@H]([N+]#[C-])C1O
• InChI: InChI=1S/C23H29N4O8PS/c1-13(2)33-22(29)15(4)26-36(31,35-16-9-7-6-8-10-16)32-12-17-19(28)18(24-5)21(34-17)27-11-14(3)20(37)25-23(27)30/h6-11,13,15,17-19,21,28H,12H2,1-4H3,(H,26,31)(H,25,30,37)/t15-,17-,18+,19?,21-,36?/m0/s1/i12D2
• InChIKey: YCVHGUZERAYTSF-HMCJQWDLSA-N
• XLogP: 2.89
• TPSA: 145.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.56
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[[dideuterio-[(2S,4R,5S)-3-hydroxy-4-isocyano-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[dideuterio-[(2S,4R,5S)-3-hydroxy-4-isocyano-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]-phenoxyphosphoryl]amino]propanoate (CID 162505148) is propan-2-yl (2S)-2-[[[dideuterio-[(2S,4R,5S)-3-hydroxy-4-isocyano-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[[[dideuterio-[(2S,4R,5S)-3-hydroxy-4-isocyano-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[[dideuterio-[(2S,4R,5S)-3-hydroxy-4-isocyano-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]-phenoxyphosphoryl]amino]propanoate is [2H]C([2H])(OP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc1ccccc1)[C@@H]1O[C@H](n2cc(C)c(=S)[nH]c2=O)[C@H]([N+]#[C-])C1O.

What is the InChIKey of propan-2-yl (2S)-2-[[[dideuterio-[(2S,4R,5S)-3-hydroxy-4-isocyano-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]-phenoxyphosphoryl]amino]propanoate?

The InChIKey is YCVHGUZERAYTSF-HMCJQWDLSA-N. The full InChI is InChI=1S/C23H29N4O8PS/c1-13(2)33-22(29)15(4)26-36(31,35-16-9-7-6-8-10-16)32-12-17-19(28)18(24-5)21(34-17)27-11-14(3)20(37)25-23(27)30/h6-11,13,15,17-19,21,28H,12H2,1-4H3,(H,26,31)(H,25,30,37)/t15-,17-,18+,19?,21-,36?/m0/s1/i12D2.

What are the key properties of propan-2-yl (2S)-2-[[[dideuterio-[(2S,4R,5S)-3-hydroxy-4-isocyano-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]-phenoxyphosphoryl]amino]propanoate?

propan-2-yl (2S)-2-[[[dideuterio-[(2S,4R,5S)-3-hydroxy-4-isocyano-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]-phenoxyphosphoryl]amino]propanoate has a molecular weight of 554.56 g/mol, XLogP of 2.89, 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-[(2S,4R,5S)-3-hydroxy-4-isocyano-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 162505148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).