propan-2-yl 2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-(difluoromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[(2-oxo-2-propan-2-yloxyethyl)amino]phosphinothioyl]amino]propanoate

C22H33F3N7O8PS — CID 137119313

About propan-2-yl 2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-(difluoromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[(2-oxo-2-propan-2-yloxyethyl)amino]phosphinothioyl]amino]propanoate

propan-2-yl 2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-(difluoromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[(2-oxo-2-propan-2-yloxyethyl)amino]phosphinothioyl]amino]propanoate (PubChem CID 137119313) has the molecular formula C22H33F3N7O8PS and a molecular weight of 643.58 g/mol. Its IUPAC name is propan-2-yl 2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-(difluoromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[(2-oxo-2-propan-2-yloxyethyl)amino]phosphinothioyl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-(difluoromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[(2-oxo-2-propan-2-yloxyethyl)amino]phosphinothioyl]amino]propanoate
• PubChem CID: 137119313
• Molecular Formula: C22H33F3N7O8PS
• Molecular Weight: 643.58 g/mol
• Exact Mass: 643.18
• IUPAC Name: propan-2-yl 2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-(difluoromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[(2-oxo-2-propan-2-yloxyethyl)amino]phosphinothioyl]amino]propanoate
• SMILES: CC(C)OC(=O)CNP(=S)(NC(C)C(=O)OC(C)C)OCC1(C(F)F)OC(n2cnc3c(=O)[nH]c(N)nc32)C(F)C1O
• InChI: InChI=1S/C22H33F3N7O8PS/c1-9(2)38-12(33)6-28-41(42,31-11(5)19(36)39-10(3)4)37-7-22(20(24)25)15(34)13(23)18(40-22)32-8-27-14-16(32)29-21(26)30-17(14)35/h8-11,13,15,18,20,34H,6-7H2,1-5H3,(H2,28,31,42)(H3,26,29,30,35)
• InChIKey: LGLZVFFHGQXFHT-UHFFFAOYSA-N
• XLogP: 0.65
• TPSA: 204.94 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.58
LogP ≤ 5	0.65
H-Bond Donors ≤ 5	5
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 2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-(difluoromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[(2-oxo-2-propan-2-yloxyethyl)amino]phosphinothioyl]amino]propanoate?

The IUPAC name of propan-2-yl 2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-(difluoromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[(2-oxo-2-propan-2-yloxyethyl)amino]phosphinothioyl]amino]propanoate (CID 137119313) is propan-2-yl 2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-(difluoromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[(2-oxo-2-propan-2-yloxyethyl)amino]phosphinothioyl]amino]propanoate.

What is the SMILES notation for propan-2-yl 2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-(difluoromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[(2-oxo-2-propan-2-yloxyethyl)amino]phosphinothioyl]amino]propanoate?

The canonical SMILES for propan-2-yl 2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-(difluoromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[(2-oxo-2-propan-2-yloxyethyl)amino]phosphinothioyl]amino]propanoate is CC(C)OC(=O)CNP(=S)(NC(C)C(=O)OC(C)C)OCC1(C(F)F)OC(n2cnc3c(=O)[nH]c(N)nc32)C(F)C1O.

What is the InChIKey of propan-2-yl 2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-(difluoromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[(2-oxo-2-propan-2-yloxyethyl)amino]phosphinothioyl]amino]propanoate?

The InChIKey is LGLZVFFHGQXFHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33F3N7O8PS/c1-9(2)38-12(33)6-28-41(42,31-11(5)19(36)39-10(3)4)37-7-22(20(24)25)15(34)13(23)18(40-22)32-8-27-14-16(32)29-21(26)30-17(14)35/h8-11,13,15,18,20,34H,6-7H2,1-5H3,(H2,28,31,42)(H3,26,29,30,35).

What are the key properties of propan-2-yl 2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-(difluoromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[(2-oxo-2-propan-2-yloxyethyl)amino]phosphinothioyl]amino]propanoate?

propan-2-yl 2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-(difluoromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[(2-oxo-2-propan-2-yloxyethyl)amino]phosphinothioyl]amino]propanoate has a molecular weight of 643.58 g/mol, XLogP of 0.65, 13 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-(difluoromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[(2-oxo-2-propan-2-yloxyethyl)amino]phosphinothioyl]amino]propanoate is sourced from PubChem (CID 137119313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).