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

C24H30N3O10P — CID 90059689

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

[(2S)-butan-2-yl] (2S)-2-[[[(2R,3R,4R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 90059689) has the molecular formula C24H30N3O10P and a molecular weight of 551.49 g/mol. Its IUPAC name is [(2S)-butan-2-yl] (2S)-2-[[[(2R,3R,4R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: [(2S)-butan-2-yl] (2S)-2-[[[(2R,3R,4R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 90059689
• Molecular Formula: C24H30N3O10P
• Molecular Weight: 551.49 g/mol
• Exact Mass: 551.17
• IUPAC Name: [(2S)-butan-2-yl] (2S)-2-[[[(2R,3R,4R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: C#C[C@]1(O)C(n2ccc(=O)[nH]c2=O)O[C@H](COP(=O)(N[C@@H](C)C(=O)O[C@@H](C)CC)Oc2ccccc2)[C@H]1O
• InChI: InChI=1S/C24H30N3O10P/c1-5-15(3)35-21(30)16(4)26-38(33,37-17-10-8-7-9-11-17)34-14-18-20(29)24(32,6-2)22(36-18)27-13-12-19(28)25-23(27)31/h2,7-13,15-16,18,20,22,29,32H,5,14H2,1,3-4H3,(H,26,33)(H,25,28,31)/t15-,16-,18+,20+,22?,24+,38?/m0/s1
• InChIKey: DCDKKGGYYNJJKA-BYIPSSDTSA-N
• XLogP: 0.68
• TPSA: 178.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.49
LogP ≤ 5	0.68
H-Bond Donors ≤ 5	4
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 [(2S)-butan-2-yl] (2S)-2-[[[(2R,3R,4R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of [(2S)-butan-2-yl] (2S)-2-[[[(2R,3R,4R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 90059689) is [(2S)-butan-2-yl] (2S)-2-[[[(2R,3R,4R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

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

The canonical SMILES for [(2S)-butan-2-yl] (2S)-2-[[[(2R,3R,4R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is C#C[C@]1(O)C(n2ccc(=O)[nH]c2=O)O[C@H](COP(=O)(N[C@@H](C)C(=O)O[C@@H](C)CC)Oc2ccccc2)[C@H]1O.

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

The InChIKey is DCDKKGGYYNJJKA-BYIPSSDTSA-N. The full InChI is InChI=1S/C24H30N3O10P/c1-5-15(3)35-21(30)16(4)26-38(33,37-17-10-8-7-9-11-17)34-14-18-20(29)24(32,6-2)22(36-18)27-13-12-19(28)25-23(27)31/h2,7-13,15-16,18,20,22,29,32H,5,14H2,1,3-4H3,(H,26,33)(H,25,28,31)/t15-,16-,18+,20+,22?,24+,38?/m0/s1.

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

[(2S)-butan-2-yl] (2S)-2-[[[(2R,3R,4R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 551.49 g/mol, XLogP of 0.68, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-butan-2-yl] (2S)-2-[[[(2R,3R,4R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 90059689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).