propan-2-yl (2R)-2-[[[(2R,3R)-5-[4-(2,3-dihydro-1,3-benzothiazole-6-carbonylamino)-2-oxopyrimidin-1-yl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C29H32F2N5O9PS — CID 126731197

About propan-2-yl (2R)-2-[[[(2R,3R)-5-[4-(2,3-dihydro-1,3-benzothiazole-6-carbonylamino)-2-oxopyrimidin-1-yl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

propan-2-yl (2R)-2-[[[(2R,3R)-5-[4-(2,3-dihydro-1,3-benzothiazole-6-carbonylamino)-2-oxopyrimidin-1-yl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 126731197) has the molecular formula C29H32F2N5O9PS and a molecular weight of 695.64 g/mol. Its IUPAC name is propan-2-yl (2R)-2-[[[(2R,3R)-5-[4-(2,3-dihydro-1,3-benzothiazole-6-carbonylamino)-2-oxopyrimidin-1-yl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2R)-2-[[[(2R,3R)-5-[4-(2,3-dihydro-1,3-benzothiazole-6-carbonylamino)-2-oxopyrimidin-1-yl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 126731197
• Molecular Formula: C29H32F2N5O9PS
• Molecular Weight: 695.64 g/mol
• Exact Mass: 695.16
• IUPAC Name: propan-2-yl (2R)-2-[[[(2R,3R)-5-[4-(2,3-dihydro-1,3-benzothiazole-6-carbonylamino)-2-oxopyrimidin-1-yl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CC(C)OC(=O)[C@@H](C)NP(=O)(OC[C@H]1OC(n2ccc(NC(=O)c3ccc4c(c3)SCN4)nc2=O)C(F)(F)[C@@H]1O)Oc1ccccc1
• InChI: InChI=1S/C29H32F2N5O9PS/c1-16(2)43-26(39)17(3)35-46(41,45-19-7-5-4-6-8-19)42-14-21-24(37)29(30,31)27(44-21)36-12-11-23(34-28(36)40)33-25(38)18-9-10-20-22(13-18)47-15-32-20/h4-13,16-17,21,24,27,32,37H,14-15H2,1-3H3,(H,35,41)(H,33,34,38,40)/t17-,21-,24-,27?,46?/m1/s1
• InChIKey: XSLWILWESWSWRN-XGCBYGJCSA-N
• XLogP: 4.00
• TPSA: 179.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.64
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2R)-2-[[[(2R,3R)-5-[4-(2,3-dihydro-1,3-benzothiazole-6-carbonylamino)-2-oxopyrimidin-1-yl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2R)-2-[[[(2R,3R)-5-[4-(2,3-dihydro-1,3-benzothiazole-6-carbonylamino)-2-oxopyrimidin-1-yl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 126731197) is propan-2-yl (2R)-2-[[[(2R,3R)-5-[4-(2,3-dihydro-1,3-benzothiazole-6-carbonylamino)-2-oxopyrimidin-1-yl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2R)-2-[[[(2R,3R)-5-[4-(2,3-dihydro-1,3-benzothiazole-6-carbonylamino)-2-oxopyrimidin-1-yl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl (2R)-2-[[[(2R,3R)-5-[4-(2,3-dihydro-1,3-benzothiazole-6-carbonylamino)-2-oxopyrimidin-1-yl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CC(C)OC(=O)[C@@H](C)NP(=O)(OC[C@H]1OC(n2ccc(NC(=O)c3ccc4c(c3)SCN4)nc2=O)C(F)(F)[C@@H]1O)Oc1ccccc1.

What is the InChIKey of propan-2-yl (2R)-2-[[[(2R,3R)-5-[4-(2,3-dihydro-1,3-benzothiazole-6-carbonylamino)-2-oxopyrimidin-1-yl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is XSLWILWESWSWRN-XGCBYGJCSA-N. The full InChI is InChI=1S/C29H32F2N5O9PS/c1-16(2)43-26(39)17(3)35-46(41,45-19-7-5-4-6-8-19)42-14-21-24(37)29(30,31)27(44-21)36-12-11-23(34-28(36)40)33-25(38)18-9-10-20-22(13-18)47-15-32-20/h4-13,16-17,21,24,27,32,37H,14-15H2,1-3H3,(H,35,41)(H,33,34,38,40)/t17-,21-,24-,27?,46?/m1/s1.

What are the key properties of propan-2-yl (2R)-2-[[[(2R,3R)-5-[4-(2,3-dihydro-1,3-benzothiazole-6-carbonylamino)-2-oxopyrimidin-1-yl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

propan-2-yl (2R)-2-[[[(2R,3R)-5-[4-(2,3-dihydro-1,3-benzothiazole-6-carbonylamino)-2-oxopyrimidin-1-yl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 695.64 g/mol, XLogP of 4.00, 12 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2R)-2-[[[(2R,3R)-5-[4-(2,3-dihydro-1,3-benzothiazole-6-carbonylamino)-2-oxopyrimidin-1-yl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 126731197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).