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

C30H40N7O9P — CID 123880283

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

2,2-dimethylpropyl 2-[[[5-(2-amino-6-methoxy-8-methylpurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-quinolin-6-yloxyphosphoryl]amino]propanoate (PubChem CID 123880283) has the molecular formula C30H40N7O9P and a molecular weight of 673.66 g/mol. Its IUPAC name is 2,2-dimethylpropyl 2-[[[5-(2-amino-6-methoxy-8-methylpurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-quinolin-6-yloxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: 2,2-dimethylpropyl 2-[[[5-(2-amino-6-methoxy-8-methylpurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-quinolin-6-yloxyphosphoryl]amino]propanoate
• PubChem CID: 123880283
• Molecular Formula: C30H40N7O9P
• Molecular Weight: 673.66 g/mol
• Exact Mass: 673.26
• IUPAC Name: 2,2-dimethylpropyl 2-[[[5-(2-amino-6-methoxy-8-methylpurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-quinolin-6-yloxyphosphoryl]amino]propanoate
• SMILES: COc1nc(N)nc2c1nc(C)n2C1OC(COP(=O)(NC(C)C(=O)OCC(C)(C)C)Oc2ccc3ncccc3c2)C(O)C1(C)O
• InChI: InChI=1S/C30H40N7O9P/c1-16(26(39)43-15-29(3,4)5)36-47(41,46-19-10-11-20-18(13-19)9-8-12-32-20)44-14-21-23(38)30(6,40)27(45-21)37-17(2)33-22-24(37)34-28(31)35-25(22)42-7/h8-13,16,21,23,27,38,40H,14-15H2,1-7H3,(H,36,41)(H2,31,34,35)
• InChIKey: KGXOARLGAJRWIS-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 215.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.66
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl 2-[[[5-(2-amino-6-methoxy-8-methylpurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-quinolin-6-yloxyphosphoryl]amino]propanoate?

The IUPAC name of 2,2-dimethylpropyl 2-[[[5-(2-amino-6-methoxy-8-methylpurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-quinolin-6-yloxyphosphoryl]amino]propanoate (CID 123880283) is 2,2-dimethylpropyl 2-[[[5-(2-amino-6-methoxy-8-methylpurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-quinolin-6-yloxyphosphoryl]amino]propanoate.

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

The canonical SMILES for 2,2-dimethylpropyl 2-[[[5-(2-amino-6-methoxy-8-methylpurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-quinolin-6-yloxyphosphoryl]amino]propanoate is COc1nc(N)nc2c1nc(C)n2C1OC(COP(=O)(NC(C)C(=O)OCC(C)(C)C)Oc2ccc3ncccc3c2)C(O)C1(C)O.

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

The InChIKey is KGXOARLGAJRWIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N7O9P/c1-16(26(39)43-15-29(3,4)5)36-47(41,46-19-10-11-20-18(13-19)9-8-12-32-20)44-14-21-23(38)30(6,40)27(45-21)37-17(2)33-22-24(37)34-28(31)35-25(22)42-7/h8-13,16,21,23,27,38,40H,14-15H2,1-7H3,(H,36,41)(H2,31,34,35).

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

2,2-dimethylpropyl 2-[[[5-(2-amino-6-methoxy-8-methylpurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-quinolin-6-yloxyphosphoryl]amino]propanoate has a molecular weight of 673.66 g/mol, XLogP of 3.05, 11 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropyl 2-[[[5-(2-amino-6-methoxy-8-methylpurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-quinolin-6-yloxyphosphoryl]amino]propanoate is sourced from PubChem (CID 123880283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).