propan-2-yl (2S)-2-[[benzyl-[[(2R,3R,4R,5R)-5-[6-(dimethylamino)-2-(2-methylpropanoylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate

C30H43FN7O7P — CID 138722974

About propan-2-yl (2S)-2-[[benzyl-[[(2R,3R,4R,5R)-5-[6-(dimethylamino)-2-(2-methylpropanoylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[benzyl-[[(2R,3R,4R,5R)-5-[6-(dimethylamino)-2-(2-methylpropanoylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate (PubChem CID 138722974) has the molecular formula C30H43FN7O7P and a molecular weight of 663.69 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[benzyl-[[(2R,3R,4R,5R)-5-[6-(dimethylamino)-2-(2-methylpropanoylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[benzyl-[[(2R,3R,4R,5R)-5-[6-(dimethylamino)-2-(2-methylpropanoylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate
• PubChem CID: 138722974
• Molecular Formula: C30H43FN7O7P
• Molecular Weight: 663.69 g/mol
• Exact Mass: 663.29
• IUPAC Name: propan-2-yl (2S)-2-[[benzyl-[[(2R,3R,4R,5R)-5-[6-(dimethylamino)-2-(2-methylpropanoylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate
• SMILES: CC(C)OC(=O)[C@H](C)N[P@@](=O)(Cc1ccccc1)OC[C@H]1O[C@@H](n2cnc3c(N(C)C)nc(NC(=O)C(C)C)nc32)[C@](C)(F)[C@@H]1O
• InChI: InChI=1S/C30H43FN7O7P/c1-17(2)26(40)35-29-33-24(37(7)8)22-25(34-29)38(16-32-22)28-30(6,31)23(39)21(45-28)14-43-46(42,15-20-12-10-9-11-13-20)36-19(5)27(41)44-18(3)4/h9-13,16-19,21,23,28,39H,14-15H2,1-8H3,(H,36,42)(H,33,34,35,40)/t19-,21+,23+,28+,30+,46+/m0/s1
• InChIKey: SMZQZEWESFTRAF-IYCXCJMZSA-N
• XLogP: 3.81
• TPSA: 170.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.69
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	3
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 (2S)-2-[[benzyl-[[(2R,3R,4R,5R)-5-[6-(dimethylamino)-2-(2-methylpropanoylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[benzyl-[[(2R,3R,4R,5R)-5-[6-(dimethylamino)-2-(2-methylpropanoylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate (CID 138722974) is propan-2-yl (2S)-2-[[benzyl-[[(2R,3R,4R,5R)-5-[6-(dimethylamino)-2-(2-methylpropanoylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[[benzyl-[[(2R,3R,4R,5R)-5-[6-(dimethylamino)-2-(2-methylpropanoylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[benzyl-[[(2R,3R,4R,5R)-5-[6-(dimethylamino)-2-(2-methylpropanoylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate is CC(C)OC(=O)[C@H](C)N[P@@](=O)(Cc1ccccc1)OC[C@H]1O[C@@H](n2cnc3c(N(C)C)nc(NC(=O)C(C)C)nc32)[C@](C)(F)[C@@H]1O.

What is the InChIKey of propan-2-yl (2S)-2-[[benzyl-[[(2R,3R,4R,5R)-5-[6-(dimethylamino)-2-(2-methylpropanoylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate?

The InChIKey is SMZQZEWESFTRAF-IYCXCJMZSA-N. The full InChI is InChI=1S/C30H43FN7O7P/c1-17(2)26(40)35-29-33-24(37(7)8)22-25(34-29)38(16-32-22)28-30(6,31)23(39)21(45-28)14-43-46(42,15-20-12-10-9-11-13-20)36-19(5)27(41)44-18(3)4/h9-13,16-19,21,23,28,39H,14-15H2,1-8H3,(H,36,42)(H,33,34,35,40)/t19-,21+,23+,28+,30+,46+/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[[benzyl-[[(2R,3R,4R,5R)-5-[6-(dimethylamino)-2-(2-methylpropanoylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate?

propan-2-yl (2S)-2-[[benzyl-[[(2R,3R,4R,5R)-5-[6-(dimethylamino)-2-(2-methylpropanoylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate has a molecular weight of 663.69 g/mol, XLogP of 3.81, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[benzyl-[[(2R,3R,4R,5R)-5-[6-(dimethylamino)-2-(2-methylpropanoylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate is sourced from PubChem (CID 138722974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).