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
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACpropan-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
InChIInChI=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
InChIKeyKGFGXPGBCFCDAM-OLHRUZQWSA-N
MW576.54 g/mol
LogP2.87
Rot. Bonds11
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).
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Sources
- PubChem CID 158052699 — identifiers, structure, computed properties (public domain)
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