2-(2-amino-6-methoxypurin-9-yl)-5-[[[(1-cyclobutyloxy-1-hydroxy-3-methylbutan-2-yl)amino]-naphthalen-1-yloxyphosphoryl]oxymethyl]-3-methyloxolane-3,4-diol

C31H41N6O9P — CID 91274653

About 2-(2-amino-6-methoxypurin-9-yl)-5-[[[(1-cyclobutyloxy-1-hydroxy-3-methylbutan-2-yl)amino]-naphthalen-1-yloxyphosphoryl]oxymethyl]-3-methyloxolane-3,4-diol

2-(2-amino-6-methoxypurin-9-yl)-5-[[[(1-cyclobutyloxy-1-hydroxy-3-methylbutan-2-yl)amino]-naphthalen-1-yloxyphosphoryl]oxymethyl]-3-methyloxolane-3,4-diol (PubChem CID 91274653) has the molecular formula C31H41N6O9P and a molecular weight of 672.68 g/mol. Its IUPAC name is 2-(2-amino-6-methoxypurin-9-yl)-5-[[[(1-cyclobutyloxy-1-hydroxy-3-methylbutan-2-yl)amino]-naphthalen-1-yloxyphosphoryl]oxymethyl]-3-methyloxolane-3,4-diol.

Molecular Properties

• Compound Name: 2-(2-amino-6-methoxypurin-9-yl)-5-[[[(1-cyclobutyloxy-1-hydroxy-3-methylbutan-2-yl)amino]-naphthalen-1-yloxyphosphoryl]oxymethyl]-3-methyloxolane-3,4-diol
• PubChem CID: 91274653
• Molecular Formula: C31H41N6O9P
• Molecular Weight: 672.68 g/mol
• Exact Mass: 672.27
• IUPAC Name: 2-(2-amino-6-methoxypurin-9-yl)-5-[[[(1-cyclobutyloxy-1-hydroxy-3-methylbutan-2-yl)amino]-naphthalen-1-yloxyphosphoryl]oxymethyl]-3-methyloxolane-3,4-diol
• SMILES: COc1nc(N)nc2c1ncn2C1OC(COP(=O)(NC(C(C)C)C(O)OC2CCC2)Oc2cccc3ccccc23)C(O)C1(C)O
• InChI: InChI=1S/C31H41N6O9P/c1-17(2)23(28(39)44-19-11-8-12-19)36-47(41,46-21-14-7-10-18-9-5-6-13-20(18)21)43-15-22-25(38)31(3,40)29(45-22)37-16-33-24-26(37)34-30(32)35-27(24)42-4/h5-7,9-10,13-14,16-17,19,22-23,25,28-29,38-40H,8,11-12,15H2,1-4H3,(H,36,41)(H2,32,34,35)
• InChIKey: OQEQYIDRCMBFRS-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 205.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.68
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-6-methoxypurin-9-yl)-5-[[[(1-cyclobutyloxy-1-hydroxy-3-methylbutan-2-yl)amino]-naphthalen-1-yloxyphosphoryl]oxymethyl]-3-methyloxolane-3,4-diol?

The IUPAC name of 2-(2-amino-6-methoxypurin-9-yl)-5-[[[(1-cyclobutyloxy-1-hydroxy-3-methylbutan-2-yl)amino]-naphthalen-1-yloxyphosphoryl]oxymethyl]-3-methyloxolane-3,4-diol (CID 91274653) is 2-(2-amino-6-methoxypurin-9-yl)-5-[[[(1-cyclobutyloxy-1-hydroxy-3-methylbutan-2-yl)amino]-naphthalen-1-yloxyphosphoryl]oxymethyl]-3-methyloxolane-3,4-diol.

What is the SMILES notation for 2-(2-amino-6-methoxypurin-9-yl)-5-[[[(1-cyclobutyloxy-1-hydroxy-3-methylbutan-2-yl)amino]-naphthalen-1-yloxyphosphoryl]oxymethyl]-3-methyloxolane-3,4-diol?

The canonical SMILES for 2-(2-amino-6-methoxypurin-9-yl)-5-[[[(1-cyclobutyloxy-1-hydroxy-3-methylbutan-2-yl)amino]-naphthalen-1-yloxyphosphoryl]oxymethyl]-3-methyloxolane-3,4-diol is COc1nc(N)nc2c1ncn2C1OC(COP(=O)(NC(C(C)C)C(O)OC2CCC2)Oc2cccc3ccccc23)C(O)C1(C)O.

What is the InChIKey of 2-(2-amino-6-methoxypurin-9-yl)-5-[[[(1-cyclobutyloxy-1-hydroxy-3-methylbutan-2-yl)amino]-naphthalen-1-yloxyphosphoryl]oxymethyl]-3-methyloxolane-3,4-diol?

The InChIKey is OQEQYIDRCMBFRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N6O9P/c1-17(2)23(28(39)44-19-11-8-12-19)36-47(41,46-21-14-7-10-18-9-5-6-13-20(18)21)43-15-22-25(38)31(3,40)29(45-22)37-16-33-24-26(37)34-30(32)35-27(24)42-4/h5-7,9-10,13-14,16-17,19,22-23,25,28-29,38-40H,8,11-12,15H2,1-4H3,(H,36,41)(H2,32,34,35).

What are the key properties of 2-(2-amino-6-methoxypurin-9-yl)-5-[[[(1-cyclobutyloxy-1-hydroxy-3-methylbutan-2-yl)amino]-naphthalen-1-yloxyphosphoryl]oxymethyl]-3-methyloxolane-3,4-diol?

2-(2-amino-6-methoxypurin-9-yl)-5-[[[(1-cyclobutyloxy-1-hydroxy-3-methylbutan-2-yl)amino]-naphthalen-1-yloxyphosphoryl]oxymethyl]-3-methyloxolane-3,4-diol has a molecular weight of 672.68 g/mol, XLogP of 3.29, 13 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-amino-6-methoxypurin-9-yl)-5-[[[(1-cyclobutyloxy-1-hydroxy-3-methylbutan-2-yl)amino]-naphthalen-1-yloxyphosphoryl]oxymethyl]-3-methyloxolane-3,4-diol is sourced from PubChem (CID 91274653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).