propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-2-(chloromethyl)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(4-hydroxy-3-oxobutyl)phenoxy]phosphoryl]amino]-4-methylpentanoate

C33H47ClFN6O9P — CID 159136442

About propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-2-(chloromethyl)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(4-hydroxy-3-oxobutyl)phenoxy]phosphoryl]amino]-4-methylpentanoate

propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-2-(chloromethyl)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(4-hydroxy-3-oxobutyl)phenoxy]phosphoryl]amino]-4-methylpentanoate (PubChem CID 159136442) has the molecular formula C33H47ClFN6O9P and a molecular weight of 757.20 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-2-(chloromethyl)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(4-hydroxy-3-oxobutyl)phenoxy]phosphoryl]amino]-4-methylpentanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-2-(chloromethyl)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(4-hydroxy-3-oxobutyl)phenoxy]phosphoryl]amino]-4-methylpentanoate
• PubChem CID: 159136442
• Molecular Formula: C33H47ClFN6O9P
• Molecular Weight: 757.20 g/mol
• Exact Mass: 756.28
• IUPAC Name: propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-2-(chloromethyl)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(4-hydroxy-3-oxobutyl)phenoxy]phosphoryl]amino]-4-methylpentanoate
• SMILES: Cc1nc(N(C)C)c2ncn([C@@H]3O[C@](CCl)(COP(=O)(N[C@@H](CC(C)C)C(=O)OC(C)C)Oc4ccccc4CCC(=O)CO)[C@@H](O)[C@@H]3F)c2n1
• InChI: InChI=1S/C33H47ClFN6O9P/c1-19(2)14-24(32(45)48-20(3)4)39-51(46,50-25-11-9-8-10-22(25)12-13-23(43)15-42)47-17-33(16-34)28(44)26(35)31(49-33)41-18-36-27-29(40(6)7)37-21(5)38-30(27)41/h8-11,18-20,24,26,28,31,42,44H,12-17H2,1-7H3,(H,39,46)/t24-,26-,28-,31+,33+,51?/m0/s1
• InChIKey: DZMCFJRRXRGCRY-WDHHEMQSSA-N
• XLogP: 4.06
• TPSA: 187.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.20
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-2-(chloromethyl)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(4-hydroxy-3-oxobutyl)phenoxy]phosphoryl]amino]-4-methylpentanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-2-(chloromethyl)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(4-hydroxy-3-oxobutyl)phenoxy]phosphoryl]amino]-4-methylpentanoate (CID 159136442) is propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-2-(chloromethyl)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(4-hydroxy-3-oxobutyl)phenoxy]phosphoryl]amino]-4-methylpentanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-2-(chloromethyl)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(4-hydroxy-3-oxobutyl)phenoxy]phosphoryl]amino]-4-methylpentanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-2-(chloromethyl)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(4-hydroxy-3-oxobutyl)phenoxy]phosphoryl]amino]-4-methylpentanoate is Cc1nc(N(C)C)c2ncn([C@@H]3O[C@](CCl)(COP(=O)(N[C@@H](CC(C)C)C(=O)OC(C)C)Oc4ccccc4CCC(=O)CO)[C@@H](O)[C@@H]3F)c2n1.

What is the InChIKey of propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-2-(chloromethyl)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(4-hydroxy-3-oxobutyl)phenoxy]phosphoryl]amino]-4-methylpentanoate?

The InChIKey is DZMCFJRRXRGCRY-WDHHEMQSSA-N. The full InChI is InChI=1S/C33H47ClFN6O9P/c1-19(2)14-24(32(45)48-20(3)4)39-51(46,50-25-11-9-8-10-22(25)12-13-23(43)15-42)47-17-33(16-34)28(44)26(35)31(49-33)41-18-36-27-29(40(6)7)37-21(5)38-30(27)41/h8-11,18-20,24,26,28,31,42,44H,12-17H2,1-7H3,(H,39,46)/t24-,26-,28-,31+,33+,51?/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-2-(chloromethyl)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(4-hydroxy-3-oxobutyl)phenoxy]phosphoryl]amino]-4-methylpentanoate?

propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-2-(chloromethyl)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(4-hydroxy-3-oxobutyl)phenoxy]phosphoryl]amino]-4-methylpentanoate has a molecular weight of 757.20 g/mol, XLogP of 4.06, 18 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-[[[(2R,3R,4S,5R)-2-(chloromethyl)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(4-hydroxy-3-oxobutyl)phenoxy]phosphoryl]amino]-4-methylpentanoate is sourced from PubChem (CID 159136442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).