propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-2-(chloromethyl)-5-[6-(dicyclopropylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C30H39ClFN6O7P — CID 134165787

About propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-2-(chloromethyl)-5-[6-(dicyclopropylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-2-(chloromethyl)-5-[6-(dicyclopropylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 134165787) has the molecular formula C30H39ClFN6O7P and a molecular weight of 681.10 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-2-(chloromethyl)-5-[6-(dicyclopropylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-2-(chloromethyl)-5-[6-(dicyclopropylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 134165787
• Molecular Formula: C30H39ClFN6O7P
• Molecular Weight: 681.10 g/mol
• Exact Mass: 680.23
• IUPAC Name: propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-2-(chloromethyl)-5-[6-(dicyclopropylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: Cc1nc(N(C2CC2)C2CC2)c2ncn([C@@H]3O[C@](CCl)(CO[P@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc4ccccc4)[C@@H](O)[C@H]3F)c2n1
• InChI: InChI=1S/C30H39ClFN6O7P/c1-17(2)43-29(40)18(3)36-46(41,45-22-8-6-5-7-9-22)42-15-30(14-31)25(39)23(32)28(44-30)37-16-33-24-26(37)34-19(4)35-27(24)38(20-10-11-20)21-12-13-21/h5-9,16-18,20-21,23,25,28,39H,10-15H2,1-4H3,(H,36,41)/t18-,23+,25-,28+,30+,46+/m0/s1
• InChIKey: HYYJOEMFCHWTDU-RYOMRDQTSA-N
• XLogP: 4.60
• TPSA: 150.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.10
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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,4R,5R)-2-(chloromethyl)-5-[6-(dicyclopropylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-2-(chloromethyl)-5-[6-(dicyclopropylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 134165787) is propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-2-(chloromethyl)-5-[6-(dicyclopropylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-2-(chloromethyl)-5-[6-(dicyclopropylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-2-(chloromethyl)-5-[6-(dicyclopropylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is Cc1nc(N(C2CC2)C2CC2)c2ncn([C@@H]3O[C@](CCl)(CO[P@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc4ccccc4)[C@@H](O)[C@H]3F)c2n1.

What is the InChIKey of propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-2-(chloromethyl)-5-[6-(dicyclopropylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is HYYJOEMFCHWTDU-RYOMRDQTSA-N. The full InChI is InChI=1S/C30H39ClFN6O7P/c1-17(2)43-29(40)18(3)36-46(41,45-22-8-6-5-7-9-22)42-15-30(14-31)25(39)23(32)28(44-30)37-16-33-24-26(37)34-19(4)35-27(24)38(20-10-11-20)21-12-13-21/h5-9,16-18,20-21,23,25,28,39H,10-15H2,1-4H3,(H,36,41)/t18-,23+,25-,28+,30+,46+/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-2-(chloromethyl)-5-[6-(dicyclopropylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-2-(chloromethyl)-5-[6-(dicyclopropylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 681.10 g/mol, XLogP of 4.60, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-2-(chloromethyl)-5-[6-(dicyclopropylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 134165787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).