propan-2-yl (2S)-2-[[[(2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-[(1S)-1-hydroxyprop-2-ynyl]oxetan-2-yl]methoxy-phenoxyphosphinothioyl]amino]pentanoate

C25H32N3O9PS — CID 129150012

About propan-2-yl (2S)-2-[[[(2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-[(1S)-1-hydroxyprop-2-ynyl]oxetan-2-yl]methoxy-phenoxyphosphinothioyl]amino]pentanoate

propan-2-yl (2S)-2-[[[(2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-[(1S)-1-hydroxyprop-2-ynyl]oxetan-2-yl]methoxy-phenoxyphosphinothioyl]amino]pentanoate (PubChem CID 129150012) has the molecular formula C25H32N3O9PS and a molecular weight of 581.58 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-[(1S)-1-hydroxyprop-2-ynyl]oxetan-2-yl]methoxy-phenoxyphosphinothioyl]amino]pentanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-[(1S)-1-hydroxyprop-2-ynyl]oxetan-2-yl]methoxy-phenoxyphosphinothioyl]amino]pentanoate
• PubChem CID: 129150012
• Molecular Formula: C25H32N3O9PS
• Molecular Weight: 581.58 g/mol
• Exact Mass: 581.16
• IUPAC Name: propan-2-yl (2S)-2-[[[(2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-[(1S)-1-hydroxyprop-2-ynyl]oxetan-2-yl]methoxy-phenoxyphosphinothioyl]amino]pentanoate
• SMILES: C#C[C@H](O)[C@@]1(n2ccc(=O)[nH]c2=O)O[C@H](COP(=S)(N[C@@H](CCC)C(=O)OC(C)C)Oc2ccccc2)[C@H]1O
• InChI: InChI=1S/C25H32N3O9PS/c1-5-10-18(23(32)35-16(3)4)27-38(39,37-17-11-8-7-9-12-17)34-15-19-22(31)25(36-19,20(29)6-2)28-14-13-21(30)26-24(28)33/h2,7-9,11-14,16,18-20,22,29,31H,5,10,15H2,1,3-4H3,(H,27,39)(H,26,30,33)/t18-,19+,20-,22+,25+,38?/m0/s1
• InChIKey: NYJXBHCUWUVJJF-OCZRTRGPSA-N
• XLogP: 0.97
• TPSA: 161.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.58
LogP ≤ 5	0.97
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 propan-2-yl (2S)-2-[[[(2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-[(1S)-1-hydroxyprop-2-ynyl]oxetan-2-yl]methoxy-phenoxyphosphinothioyl]amino]pentanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-[(1S)-1-hydroxyprop-2-ynyl]oxetan-2-yl]methoxy-phenoxyphosphinothioyl]amino]pentanoate (CID 129150012) is propan-2-yl (2S)-2-[[[(2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-[(1S)-1-hydroxyprop-2-ynyl]oxetan-2-yl]methoxy-phenoxyphosphinothioyl]amino]pentanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[[[(2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-[(1S)-1-hydroxyprop-2-ynyl]oxetan-2-yl]methoxy-phenoxyphosphinothioyl]amino]pentanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[[(2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-[(1S)-1-hydroxyprop-2-ynyl]oxetan-2-yl]methoxy-phenoxyphosphinothioyl]amino]pentanoate is C#C[C@H](O)[C@@]1(n2ccc(=O)[nH]c2=O)O[C@H](COP(=S)(N[C@@H](CCC)C(=O)OC(C)C)Oc2ccccc2)[C@H]1O.

What is the InChIKey of propan-2-yl (2S)-2-[[[(2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-[(1S)-1-hydroxyprop-2-ynyl]oxetan-2-yl]methoxy-phenoxyphosphinothioyl]amino]pentanoate?

The InChIKey is NYJXBHCUWUVJJF-OCZRTRGPSA-N. The full InChI is InChI=1S/C25H32N3O9PS/c1-5-10-18(23(32)35-16(3)4)27-38(39,37-17-11-8-7-9-12-17)34-15-19-22(31)25(36-19,20(29)6-2)28-14-13-21(30)26-24(28)33/h2,7-9,11-14,16,18-20,22,29,31H,5,10,15H2,1,3-4H3,(H,27,39)(H,26,30,33)/t18-,19+,20-,22+,25+,38?/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[[[(2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-[(1S)-1-hydroxyprop-2-ynyl]oxetan-2-yl]methoxy-phenoxyphosphinothioyl]amino]pentanoate?

propan-2-yl (2S)-2-[[[(2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-[(1S)-1-hydroxyprop-2-ynyl]oxetan-2-yl]methoxy-phenoxyphosphinothioyl]amino]pentanoate has a molecular weight of 581.58 g/mol, XLogP of 0.97, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[[(2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-[(1S)-1-hydroxyprop-2-ynyl]oxetan-2-yl]methoxy-phenoxyphosphinothioyl]amino]pentanoate is sourced from PubChem (CID 129150012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).