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

C23H29N4O9P — CID 126512662

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

propan-2-yl (2S)-2-[[[(3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 126512662) has the molecular formula C23H29N4O9P and a molecular weight of 536.48 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 126512662
• Molecular Formula: C23H29N4O9P
• Molecular Weight: 536.48 g/mol
• Exact Mass: 536.17
• IUPAC Name: propan-2-yl (2S)-2-[[[(3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: C#C[C@@]1(O)[C@H](O)C(COP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)O[C@H]1n1ccc(N)nc1=O
• InChI: InChI=1S/C23H29N4O9P/c1-5-23(31)19(28)17(35-21(23)27-12-11-18(24)25-22(27)30)13-33-37(32,36-16-9-7-6-8-10-16)26-15(4)20(29)34-14(2)3/h1,6-12,14-15,17,19,21,28,31H,13H2,2-4H3,(H,26,32)(H2,24,25,30)/t15-,17?,19+,21+,23+,37?/m0/s1
• InChIKey: AJYYQCRGUHWLNM-CKFGRMDSSA-N
• XLogP: 0.58
• TPSA: 184.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.48
LogP ≤ 5	0.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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 (2S)-2-[[[(3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 126512662) is propan-2-yl (2S)-2-[[[(3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

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

The canonical SMILES for propan-2-yl (2S)-2-[[[(3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is C#C[C@@]1(O)[C@H](O)C(COP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)O[C@H]1n1ccc(N)nc1=O.

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

The InChIKey is AJYYQCRGUHWLNM-CKFGRMDSSA-N. The full InChI is InChI=1S/C23H29N4O9P/c1-5-23(31)19(28)17(35-21(23)27-12-11-18(24)25-22(27)30)13-33-37(32,36-16-9-7-6-8-10-16)26-15(4)20(29)34-14(2)3/h1,6-12,14-15,17,19,21,28,31H,13H2,2-4H3,(H,26,32)(H2,24,25,30)/t15-,17?,19+,21+,23+,37?/m0/s1.

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

propan-2-yl (2S)-2-[[[(3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 536.48 g/mol, XLogP of 0.58, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[[(3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 126512662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).