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

C29H35F2N6O8P — CID 123464825

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

propan-2-yl 2-[[[5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (PubChem CID 123464825) has the molecular formula C29H35F2N6O8P and a molecular weight of 664.60 g/mol. Its IUPAC name is propan-2-yl 2-[[[5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[[5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
• PubChem CID: 123464825
• Molecular Formula: C29H35F2N6O8P
• Molecular Weight: 664.60 g/mol
• Exact Mass: 664.22
• IUPAC Name: propan-2-yl 2-[[[5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
• SMILES: CCOc1nc(N)nc2c1ncn2C1OC(F)(COP(=O)(NC(C)C(=O)OC(C)C)Oc2cccc3ccccc23)C(O)C1(C)F
• InChI: InChI=1S/C29H35F2N6O8P/c1-6-41-23-21-22(34-27(32)35-23)37(15-33-21)26-28(5,30)25(39)29(31,44-26)14-42-46(40,36-17(4)24(38)43-16(2)3)45-20-13-9-11-18-10-7-8-12-19(18)20/h7-13,15-17,25-26,39H,6,14H2,1-5H3,(H,36,40)(H2,32,34,35)
• InChIKey: ONILODPZURHHHR-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 182.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.60
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	3
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 2-[[[5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl 2-[[[5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (CID 123464825) is propan-2-yl 2-[[[5-(2-amino-6-ethoxypurin-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 2-[[[5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl 2-[[[5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate is CCOc1nc(N)nc2c1ncn2C1OC(F)(COP(=O)(NC(C)C(=O)OC(C)C)Oc2cccc3ccccc23)C(O)C1(C)F.

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

The InChIKey is ONILODPZURHHHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F2N6O8P/c1-6-41-23-21-22(34-27(32)35-23)37(15-33-21)26-28(5,30)25(39)29(31,44-26)14-42-46(40,36-17(4)24(38)43-16(2)3)45-20-13-9-11-18-10-7-8-12-19(18)20/h7-13,15-17,25-26,39H,6,14H2,1-5H3,(H,36,40)(H2,32,34,35).

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

propan-2-yl 2-[[[5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate has a molecular weight of 664.60 g/mol, XLogP of 4.38, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[[5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate is sourced from PubChem (CID 123464825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).