propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-3-acetyloxy-4-isocyano-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C26H33N4O9P — CID 158052699

About propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-3-acetyloxy-4-isocyano-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-3-acetyloxy-4-isocyano-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 158052699) has the molecular formula C26H33N4O9P and a molecular weight of 576.54 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-3-acetyloxy-4-isocyano-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-3-acetyloxy-4-isocyano-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 158052699
• Molecular Formula: C26H33N4O9P
• Molecular Weight: 576.54 g/mol
• Exact Mass: 576.20
• IUPAC Name: propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-3-acetyloxy-4-isocyano-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: [C-]#[N+][C@]1(C)[C@H](OC(C)=O)[C@@H](CO[P@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)O[C@H]1N1C=CC(=O)NC1=C
• InChI: InChI=1S/C26H33N4O9P/c1-16(2)36-24(33)17(3)29-40(34,39-20-11-9-8-10-12-20)35-15-21-23(37-19(5)31)26(6,27-7)25(38-21)30-14-13-22(32)28-18(30)4/h8-14,16-17,21,23,25H,4,15H2,1-3,5-6H3,(H,28,32)(H,29,34)/t17-,21+,23+,25+,26+,40+/m0/s1
• InChIKey: KGFGXPGBCFCDAM-OLHRUZQWSA-N
• XLogP: 2.87
• TPSA: 146.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.54
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-3-acetyloxy-4-isocyano-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 158052699) is propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-3-acetyloxy-4-isocyano-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

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

The canonical SMILES for propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-3-acetyloxy-4-isocyano-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is [C-]#[N+][C@]1(C)[C@H](OC(C)=O)[C@@H](CO[P@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)O[C@H]1N1C=CC(=O)NC1=C.

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

The InChIKey is KGFGXPGBCFCDAM-OLHRUZQWSA-N. The full InChI is InChI=1S/C26H33N4O9P/c1-16(2)36-24(33)17(3)29-40(34,39-20-11-9-8-10-12-20)35-15-21-23(37-19(5)31)26(6,27-7)25(38-21)30-14-13-22(32)28-18(30)4/h8-14,16-17,21,23,25H,4,15H2,1-3,5-6H3,(H,28,32)(H,29,34)/t17-,21+,23+,25+,26+,40+/m0/s1.

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

propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-3-acetyloxy-4-isocyano-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 576.54 g/mol, XLogP of 2.87, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-3-acetyloxy-4-isocyano-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 158052699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).