propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]-4-methylpentanoate

C27H36N3O9PS — CID 163903654

About propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]-4-methylpentanoate

propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]-4-methylpentanoate (PubChem CID 163903654) has the molecular formula C27H36N3O9PS and a molecular weight of 609.64 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]-4-methylpentanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]-4-methylpentanoate
• PubChem CID: 163903654
• Molecular Formula: C27H36N3O9PS
• Molecular Weight: 609.64 g/mol
• Exact Mass: 609.19
• IUPAC Name: propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]-4-methylpentanoate
• SMILES: C#C[C@]1(O)[C@H](n2ccc(=O)[nH]c2=O)O[C@@](C)(COP(=S)(N[C@@H](CC(C)C)C(=O)OC(C)C)Oc2ccccc2)[C@H]1O
• InChI: InChI=1S/C27H36N3O9PS/c1-7-27(35)23(33)26(6,38-24(27)30-14-13-21(31)28-25(30)34)16-36-40(41,39-19-11-9-8-10-12-19)29-20(15-17(2)3)22(32)37-18(4)5/h1,8-14,17-18,20,23-24,33,35H,15-16H2,2-6H3,(H,29,41)(H,28,31,34)/t20-,23+,24+,26-,27+,40?/m0/s1
• InChIKey: QMAIGOJHJXCQAM-LHALJBRUSA-N
• XLogP: 1.83
• TPSA: 161.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.64
LogP ≤ 5	1.83
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-[[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]-4-methylpentanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]-4-methylpentanoate (CID 163903654) is propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]-4-methylpentanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]-4-methylpentanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]-4-methylpentanoate is C#C[C@]1(O)[C@H](n2ccc(=O)[nH]c2=O)O[C@@](C)(COP(=S)(N[C@@H](CC(C)C)C(=O)OC(C)C)Oc2ccccc2)[C@H]1O.

What is the InChIKey of propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]-4-methylpentanoate?

The InChIKey is QMAIGOJHJXCQAM-LHALJBRUSA-N. The full InChI is InChI=1S/C27H36N3O9PS/c1-7-27(35)23(33)26(6,38-24(27)30-14-13-21(31)28-25(30)34)16-36-40(41,39-19-11-9-8-10-12-19)29-20(15-17(2)3)22(32)37-18(4)5/h1,8-14,17-18,20,23-24,33,35H,15-16H2,2-6H3,(H,29,41)(H,28,31,34)/t20-,23+,24+,26-,27+,40?/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]-4-methylpentanoate?

propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]-4-methylpentanoate has a molecular weight of 609.64 g/mol, XLogP of 1.83, 12 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-[[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]-4-methylpentanoate is sourced from PubChem (CID 163903654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).