propan-2-yl 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphinothioyl]amino]propanoate

C22H34F4N5O8PS — CID 123730125

About propan-2-yl 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphinothioyl]amino]propanoate

propan-2-yl 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphinothioyl]amino]propanoate (PubChem CID 123730125) has the molecular formula C22H34F4N5O8PS and a molecular weight of 635.57 g/mol. Its IUPAC name is propan-2-yl 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphinothioyl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphinothioyl]amino]propanoate
• PubChem CID: 123730125
• Molecular Formula: C22H34F4N5O8PS
• Molecular Weight: 635.57 g/mol
• Exact Mass: 635.18
• IUPAC Name: propan-2-yl 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphinothioyl]amino]propanoate
• SMILES: CC(C)OC(=O)C(C)NP(=S)(NC(C)C(=O)OC(C)C)OCC1(C(F)F)OC(n2ccc(N)nc2=O)C(F)(F)C1O
• InChI: InChI=1S/C22H34F4N5O8PS/c1-10(2)37-15(32)12(5)29-40(41,30-13(6)16(33)38-11(3)4)36-9-21(18(23)24)17(34)22(25,26)19(39-21)31-8-7-14(27)28-20(31)35/h7-8,10-13,17-19,34H,9H2,1-6H3,(H2,27,28,35)(H2,29,30,41)
• InChIKey: JJHSTKQEXMPEMR-UHFFFAOYSA-N
• XLogP: 1.45
• TPSA: 176.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.57
LogP ≤ 5	1.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphinothioyl]amino]propanoate?

The IUPAC name of propan-2-yl 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphinothioyl]amino]propanoate (CID 123730125) is propan-2-yl 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphinothioyl]amino]propanoate.

What is the SMILES notation for propan-2-yl 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphinothioyl]amino]propanoate?

The canonical SMILES for propan-2-yl 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphinothioyl]amino]propanoate is CC(C)OC(=O)C(C)NP(=S)(NC(C)C(=O)OC(C)C)OCC1(C(F)F)OC(n2ccc(N)nc2=O)C(F)(F)C1O.

What is the InChIKey of propan-2-yl 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphinothioyl]amino]propanoate?

The InChIKey is JJHSTKQEXMPEMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34F4N5O8PS/c1-10(2)37-15(32)12(5)29-40(41,30-13(6)16(33)38-11(3)4)36-9-21(18(23)24)17(34)22(25,26)19(39-21)31-8-7-14(27)28-20(31)35/h7-8,10-13,17-19,34H,9H2,1-6H3,(H2,27,28,35)(H2,29,30,41).

What are the key properties of propan-2-yl 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphinothioyl]amino]propanoate?

propan-2-yl 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphinothioyl]amino]propanoate has a molecular weight of 635.57 g/mol, XLogP of 1.45, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphinothioyl]amino]propanoate is sourced from PubChem (CID 123730125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).