propan-2-yl 2-[[[(2R,3S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C23H30N5O8P — CID 140909640

About propan-2-yl 2-[[[(2R,3S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

propan-2-yl 2-[[[(2R,3S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 140909640) has the molecular formula C23H30N5O8P and a molecular weight of 535.49 g/mol. Its IUPAC name is propan-2-yl 2-[[[(2R,3S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[[(2R,3S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 140909640
• Molecular Formula: C23H30N5O8P
• Molecular Weight: 535.49 g/mol
• Exact Mass: 535.18
• IUPAC Name: propan-2-yl 2-[[[(2R,3S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CC(C)OC(=O)C(C)N[P@@](=O)(OC[C@H]1OC(n2ccc(N)nc2=O)[C@](C)(C#N)[C@@H]1O)Oc1ccccc1
• InChI: InChI=1S/C23H30N5O8P/c1-14(2)34-20(30)15(3)27-37(32,36-16-8-6-5-7-9-16)33-12-17-19(29)23(4,13-24)21(35-17)28-11-10-18(25)26-22(28)31/h5-11,14-15,17,19,21,29H,12H2,1-4H3,(H,27,32)(H2,25,26,31)/t15?,17-,19-,21?,23-,37-/m1/s1
• InChIKey: HYYWTXALGMDCDF-SDSFCRFFSA-N
• XLogP: 1.75
• TPSA: 188.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.49
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of propan-2-yl 2-[[[(2R,3S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 140909640) is propan-2-yl 2-[[[(2R,3S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

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

The canonical SMILES for propan-2-yl 2-[[[(2R,3S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CC(C)OC(=O)C(C)N[P@@](=O)(OC[C@H]1OC(n2ccc(N)nc2=O)[C@](C)(C#N)[C@@H]1O)Oc1ccccc1.

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

The InChIKey is HYYWTXALGMDCDF-SDSFCRFFSA-N. The full InChI is InChI=1S/C23H30N5O8P/c1-14(2)34-20(30)15(3)27-37(32,36-16-8-6-5-7-9-16)33-12-17-19(29)23(4,13-24)21(35-17)28-11-10-18(25)26-22(28)31/h5-11,14-15,17,19,21,29H,12H2,1-4H3,(H,27,32)(H2,25,26,31)/t15?,17-,19-,21?,23-,37-/m1/s1.

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

propan-2-yl 2-[[[(2R,3S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 535.49 g/mol, XLogP of 1.75, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[[(2R,3S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 140909640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).