propan-2-yl 2-[[[5-(2-amino-6-methoxy-8-methylpurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate

C29H37N6O9P — CID 123804606

About propan-2-yl 2-[[[5-(2-amino-6-methoxy-8-methylpurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate

propan-2-yl 2-[[[5-(2-amino-6-methoxy-8-methylpurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (PubChem CID 123804606) has the molecular formula C29H37N6O9P and a molecular weight of 644.62 g/mol. Its IUPAC name is propan-2-yl 2-[[[5-(2-amino-6-methoxy-8-methylpurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[[5-(2-amino-6-methoxy-8-methylpurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
• PubChem CID: 123804606
• Molecular Formula: C29H37N6O9P
• Molecular Weight: 644.62 g/mol
• Exact Mass: 644.24
• IUPAC Name: propan-2-yl 2-[[[5-(2-amino-6-methoxy-8-methylpurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
• SMILES: COc1nc(N)nc2c1nc(C)n2C1OC(COP(=O)(NC(C)C(=O)OC(C)C)Oc2cccc3ccccc23)C(O)C1(C)O
• InChI: InChI=1S/C29H37N6O9P/c1-15(2)42-26(37)16(3)34-45(39,44-20-13-9-11-18-10-7-8-12-19(18)20)41-14-21-23(36)29(5,38)27(43-21)35-17(4)31-22-24(35)32-28(30)33-25(22)40-6/h7-13,15-16,21,23,27,36,38H,14H2,1-6H3,(H,34,39)(H2,30,32,33)
• InChIKey: NDRRBBBHUQHZPJ-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 202.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.62
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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-methoxy-8-methylpurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl 2-[[[5-(2-amino-6-methoxy-8-methylpurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (CID 123804606) is propan-2-yl 2-[[[5-(2-amino-6-methoxy-8-methylpurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl 2-[[[5-(2-amino-6-methoxy-8-methylpurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl 2-[[[5-(2-amino-6-methoxy-8-methylpurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate is COc1nc(N)nc2c1nc(C)n2C1OC(COP(=O)(NC(C)C(=O)OC(C)C)Oc2cccc3ccccc23)C(O)C1(C)O.

What is the InChIKey of propan-2-yl 2-[[[5-(2-amino-6-methoxy-8-methylpurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The InChIKey is NDRRBBBHUQHZPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N6O9P/c1-15(2)42-26(37)16(3)34-45(39,44-20-13-9-11-18-10-7-8-12-19(18)20)41-14-21-23(36)29(5,38)27(43-21)35-17(4)31-22-24(35)32-28(30)33-25(22)40-6/h7-13,15-16,21,23,27,36,38H,14H2,1-6H3,(H,34,39)(H2,30,32,33).

What are the key properties of propan-2-yl 2-[[[5-(2-amino-6-methoxy-8-methylpurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

propan-2-yl 2-[[[5-(2-amino-6-methoxy-8-methylpurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate has a molecular weight of 644.62 g/mol, XLogP of 3.02, 11 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[[5-(2-amino-6-methoxy-8-methylpurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate is sourced from PubChem (CID 123804606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).