propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-[6-(dicyclopropylamino)-2-methylpurin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C30H39F2N6O7P — CID 158341257

About propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-[6-(dicyclopropylamino)-2-methylpurin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-[6-(dicyclopropylamino)-2-methylpurin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 158341257) has the molecular formula C30H39F2N6O7P and a molecular weight of 664.65 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-[6-(dicyclopropylamino)-2-methylpurin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-[6-(dicyclopropylamino)-2-methylpurin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 158341257
• Molecular Formula: C30H39F2N6O7P
• Molecular Weight: 664.65 g/mol
• Exact Mass: 664.26
• IUPAC Name: propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-[6-(dicyclopropylamino)-2-methylpurin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: Cc1nc(N(C2CC2)C2CC2)c2ncn([C@@H]3O[C@](F)(CO[P@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc4ccccc4)[C@@H](O)[C@@]3(C)F)c2n1
• InChI: InChI=1S/C30H39F2N6O7P/c1-17(2)43-26(39)18(3)36-46(41,45-22-9-7-6-8-10-22)42-15-30(32)27(40)29(5,31)28(44-30)37-16-33-23-24(37)34-19(4)35-25(23)38(20-11-12-20)21-13-14-21/h6-10,16-18,20-21,27-28,40H,11-15H2,1-5H3,(H,36,41)/t18-,27-,28+,29+,30+,46+/m0/s1
• InChIKey: YHWHGMSBTYLFPF-NLEDQSDFSA-N
• XLogP: 4.68
• TPSA: 150.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.65
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
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-[[[(2S,3S,4R,5R)-5-[6-(dicyclopropylamino)-2-methylpurin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-[6-(dicyclopropylamino)-2-methylpurin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 158341257) is propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-[6-(dicyclopropylamino)-2-methylpurin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

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

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

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

The InChIKey is YHWHGMSBTYLFPF-NLEDQSDFSA-N. The full InChI is InChI=1S/C30H39F2N6O7P/c1-17(2)43-26(39)18(3)36-46(41,45-22-9-7-6-8-10-22)42-15-30(32)27(40)29(5,31)28(44-30)37-16-33-23-24(37)34-19(4)35-25(23)38(20-11-12-20)21-13-14-21/h6-10,16-18,20-21,27-28,40H,11-15H2,1-5H3,(H,36,41)/t18-,27-,28+,29+,30+,46+/m0/s1.

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

propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-[6-(dicyclopropylamino)-2-methylpurin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 664.65 g/mol, XLogP of 4.68, 13 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-[[[(2S,3S,4R,5R)-5-[6-(dicyclopropylamino)-2-methylpurin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 158341257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).