propan-2-yl (2R)-2-[[[(2S,3S,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate

C28H34F2N7O7P — CID 138647275

About propan-2-yl (2R)-2-[[[(2S,3S,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate

propan-2-yl (2R)-2-[[[(2S,3S,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (PubChem CID 138647275) has the molecular formula C28H34F2N7O7P and a molecular weight of 649.59 g/mol. Its IUPAC name is propan-2-yl (2R)-2-[[[(2S,3S,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2R)-2-[[[(2S,3S,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
• PubChem CID: 138647275
• Molecular Formula: C28H34F2N7O7P
• Molecular Weight: 649.59 g/mol
• Exact Mass: 649.22
• IUPAC Name: propan-2-yl (2R)-2-[[[(2S,3S,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
• SMILES: CNc1nc(N)nc2c1ncn2[C@@H]1O[C@](F)(COP(=O)(N[C@H](C)C(=O)OC(C)C)Oc2cccc3ccccc23)[C@@H](O)[C@@]1(C)F
• InChI: InChI=1S/C28H34F2N7O7P/c1-15(2)42-23(38)16(3)36-45(40,44-19-12-8-10-17-9-6-7-11-18(17)19)41-13-28(30)24(39)27(4,29)25(43-28)37-14-33-20-21(32-5)34-26(31)35-22(20)37/h6-12,14-16,24-25,39H,13H2,1-5H3,(H,36,40)(H3,31,32,34,35)/t16-,24+,25-,27-,28-,45?/m1/s1
• InChIKey: ZQSQVWZAGZUFAM-JXXNTYJNSA-N
• XLogP: 4.02
• TPSA: 184.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.59
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	4
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 (2R)-2-[[[(2S,3S,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2R)-2-[[[(2S,3S,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (CID 138647275) is propan-2-yl (2R)-2-[[[(2S,3S,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2R)-2-[[[(2S,3S,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl (2R)-2-[[[(2S,3S,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate is CNc1nc(N)nc2c1ncn2[C@@H]1O[C@](F)(COP(=O)(N[C@H](C)C(=O)OC(C)C)Oc2cccc3ccccc23)[C@@H](O)[C@@]1(C)F.

What is the InChIKey of propan-2-yl (2R)-2-[[[(2S,3S,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The InChIKey is ZQSQVWZAGZUFAM-JXXNTYJNSA-N. The full InChI is InChI=1S/C28H34F2N7O7P/c1-15(2)42-23(38)16(3)36-45(40,44-19-12-8-10-17-9-6-7-11-18(17)19)41-13-28(30)24(39)27(4,29)25(43-28)37-14-33-20-21(32-5)34-26(31)35-22(20)37/h6-12,14-16,24-25,39H,13H2,1-5H3,(H,36,40)(H3,31,32,34,35)/t16-,24+,25-,27-,28-,45?/m1/s1.

What are the key properties of propan-2-yl (2R)-2-[[[(2S,3S,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

propan-2-yl (2R)-2-[[[(2S,3S,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate has a molecular weight of 649.59 g/mol, XLogP of 4.02, 11 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2R)-2-[[[(2S,3S,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate is sourced from PubChem (CID 138647275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).