propan-2-yl (2S)-2-[[[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4,4-difluoro-3-methyl-3-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C35H46F2N4O13P2 — CID 142303945

About propan-2-yl (2S)-2-[[[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4,4-difluoro-3-methyl-3-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4,4-difluoro-3-methyl-3-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 142303945) has the molecular formula C35H46F2N4O13P2 and a molecular weight of 830.71 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4,4-difluoro-3-methyl-3-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4,4-difluoro-3-methyl-3-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 142303945
• Molecular Formula: C35H46F2N4O13P2
• Molecular Weight: 830.71 g/mol
• Exact Mass: 830.25
• IUPAC Name: propan-2-yl (2S)-2-[[[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4,4-difluoro-3-methyl-3-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CC(C)OC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C(F)(F)C1(C)COP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc1ccccc1)Oc1ccccc1
• InChI: InChI=1S/C35H46F2N4O13P2/c1-22(2)50-30(43)24(5)39-55(46,53-26-14-10-8-11-15-26)48-20-28-34(7,35(36,37)32(52-28)41-19-18-29(42)38-33(41)45)21-49-56(47,54-27-16-12-9-13-17-27)40-25(6)31(44)51-23(3)4/h8-19,22-25,28,32H,20-21H2,1-7H3,(H,39,46)(H,40,47)(H,38,42,45)/t24-,25-,28+,32+,34?,55?,56?/m0/s1
• InChIKey: USGFRNQGJZVUAY-BIRXANGVSA-N
• XLogP: 5.34
• TPSA: 211.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	830.71
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4,4-difluoro-3-methyl-3-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4,4-difluoro-3-methyl-3-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 142303945) is propan-2-yl (2S)-2-[[[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4,4-difluoro-3-methyl-3-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[[[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4,4-difluoro-3-methyl-3-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4,4-difluoro-3-methyl-3-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CC(C)OC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C(F)(F)C1(C)COP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc1ccccc1)Oc1ccccc1.

What is the InChIKey of propan-2-yl (2S)-2-[[[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4,4-difluoro-3-methyl-3-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is USGFRNQGJZVUAY-BIRXANGVSA-N. The full InChI is InChI=1S/C35H46F2N4O13P2/c1-22(2)50-30(43)24(5)39-55(46,53-26-14-10-8-11-15-26)48-20-28-34(7,35(36,37)32(52-28)41-19-18-29(42)38-33(41)45)21-49-56(47,54-27-16-12-9-13-17-27)40-25(6)31(44)51-23(3)4/h8-19,22-25,28,32H,20-21H2,1-7H3,(H,39,46)(H,40,47)(H,38,42,45)/t24-,25-,28+,32+,34?,55?,56?/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[[[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4,4-difluoro-3-methyl-3-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

propan-2-yl (2S)-2-[[[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4,4-difluoro-3-methyl-3-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 830.71 g/mol, XLogP of 5.34, 19 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4,4-difluoro-3-methyl-3-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 142303945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).