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

C33H37N6O9P — CID 75232906

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

1-phenylethyl 2-[[[5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (PubChem CID 75232906) has the molecular formula C33H37N6O9P and a molecular weight of 692.67 g/mol. Its IUPAC name is 1-phenylethyl 2-[[[5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: 1-phenylethyl 2-[[[5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
• PubChem CID: 75232906
• Molecular Formula: C33H37N6O9P
• Molecular Weight: 692.67 g/mol
• Exact Mass: 692.24
• IUPAC Name: 1-phenylethyl 2-[[[5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
• SMILES: COc1nc(N)nc2c1ncn2C1OC(COP(=O)(NC(C)C(=O)OC(C)c2ccccc2)Oc2cccc3ccccc23)C(O)C1(C)O
• InChI: InChI=1S/C33H37N6O9P/c1-19(30(41)46-20(2)21-11-6-5-7-12-21)38-49(43,48-24-16-10-14-22-13-8-9-15-23(22)24)45-17-25-27(40)33(3,42)31(47-25)39-18-35-26-28(39)36-32(34)37-29(26)44-4/h5-16,18-20,25,27,31,40,42H,17H2,1-4H3,(H,38,43)(H2,34,36,37)
• InChIKey: PKXYPYQQUOCQLX-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 202.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.67
LogP ≤ 5	4.07
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 1-phenylethyl 2-[[[5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The IUPAC name of 1-phenylethyl 2-[[[5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (CID 75232906) is 1-phenylethyl 2-[[[5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate.

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

The canonical SMILES for 1-phenylethyl 2-[[[5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate is COc1nc(N)nc2c1ncn2C1OC(COP(=O)(NC(C)C(=O)OC(C)c2ccccc2)Oc2cccc3ccccc23)C(O)C1(C)O.

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

The InChIKey is PKXYPYQQUOCQLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N6O9P/c1-19(30(41)46-20(2)21-11-6-5-7-12-21)38-49(43,48-24-16-10-14-22-13-8-9-15-23(22)24)45-17-25-27(40)33(3,42)31(47-25)39-18-35-26-28(39)36-32(34)37-29(26)44-4/h5-16,18-20,25,27,31,40,42H,17H2,1-4H3,(H,38,43)(H2,34,36,37).

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

1-phenylethyl 2-[[[5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate has a molecular weight of 692.67 g/mol, XLogP of 4.07, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-phenylethyl 2-[[[5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate is sourced from PubChem (CID 75232906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).