propan-2-yl 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-4-ethynyl-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C24H31N4O8P — CID 77146976

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

propan-2-yl 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-4-ethynyl-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 77146976) has the molecular formula C24H31N4O8P and a molecular weight of 534.51 g/mol. Its IUPAC name is propan-2-yl 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-4-ethynyl-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-4-ethynyl-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 77146976
• Molecular Formula: C24H31N4O8P
• Molecular Weight: 534.51 g/mol
• Exact Mass: 534.19
• IUPAC Name: propan-2-yl 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-4-ethynyl-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: C#CC1(C)C(O)C(COP(=O)(NC(C)C(=O)OC(C)C)Oc2ccccc2)OC1n1ccc(N)nc1=O
• InChI: InChI=1S/C24H31N4O8P/c1-6-24(5)20(29)18(35-22(24)28-13-12-19(25)26-23(28)31)14-33-37(32,36-17-10-8-7-9-11-17)27-16(4)21(30)34-15(2)3/h1,7-13,15-16,18,20,22,29H,14H2,2-5H3,(H,27,32)(H2,25,26,31)
• InChIKey: GRYNZOVDNGJQQD-UHFFFAOYSA-N
• XLogP: 1.86
• TPSA: 164.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.51
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of propan-2-yl 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-4-ethynyl-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 77146976) is propan-2-yl 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-4-ethynyl-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

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

The canonical SMILES for propan-2-yl 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-4-ethynyl-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is C#CC1(C)C(O)C(COP(=O)(NC(C)C(=O)OC(C)C)Oc2ccccc2)OC1n1ccc(N)nc1=O.

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

The InChIKey is GRYNZOVDNGJQQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N4O8P/c1-6-24(5)20(29)18(35-22(24)28-13-12-19(25)26-23(28)31)14-33-37(32,36-17-10-8-7-9-11-17)27-16(4)21(30)34-15(2)3/h1,7-13,15-16,18,20,22,29H,14H2,2-5H3,(H,27,32)(H2,25,26,31).

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

propan-2-yl 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-4-ethynyl-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 534.51 g/mol, XLogP of 1.86, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-4-ethynyl-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 77146976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).