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

C24H30N3O10P — CID 90044989

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

propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-4-ethynyl-3,4-dihydroxy-5-(4-methoxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 90044989) has the molecular formula C24H30N3O10P and a molecular weight of 551.49 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-4-ethynyl-3,4-dihydroxy-5-(4-methoxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-4-ethynyl-3,4-dihydroxy-5-(4-methoxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 90044989
• Molecular Formula: C24H30N3O10P
• Molecular Weight: 551.49 g/mol
• Exact Mass: 551.17
• IUPAC Name: propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-4-ethynyl-3,4-dihydroxy-5-(4-methoxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: C#C[C@@]1(O)[C@H](O)[C@@H](COP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)O[C@H]1n1ccc(OC)nc1=O
• InChI: InChI=1S/C24H30N3O10P/c1-6-24(31)20(28)18(36-22(24)27-13-12-19(33-5)25-23(27)30)14-34-38(32,37-17-10-8-7-9-11-17)26-16(4)21(29)35-15(2)3/h1,7-13,15-16,18,20,22,28,31H,14H2,2-5H3,(H,26,32)/t16-,18+,20+,22+,24+,38?/m0/s1
• InChIKey: CZRFKTDSFHDHCT-WOIAEOQASA-N
• XLogP: 1.01
• TPSA: 167.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.49
LogP ≤ 5	1.01
H-Bond Donors ≤ 5	3
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-[[[(2R,3R,4R,5R)-4-ethynyl-3,4-dihydroxy-5-(4-methoxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-4-ethynyl-3,4-dihydroxy-5-(4-methoxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 90044989) is propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-4-ethynyl-3,4-dihydroxy-5-(4-methoxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

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

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

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

The InChIKey is CZRFKTDSFHDHCT-WOIAEOQASA-N. The full InChI is InChI=1S/C24H30N3O10P/c1-6-24(31)20(28)18(36-22(24)27-13-12-19(33-5)25-23(27)30)14-34-38(32,37-17-10-8-7-9-11-17)26-16(4)21(29)35-15(2)3/h1,7-13,15-16,18,20,22,28,31H,14H2,2-5H3,(H,26,32)/t16-,18+,20+,22+,24+,38?/m0/s1.

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

propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-4-ethynyl-3,4-dihydroxy-5-(4-methoxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 551.49 g/mol, XLogP of 1.01, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-4-ethynyl-3,4-dihydroxy-5-(4-methoxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 90044989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).