2,2-dimethylpropyl 2-[[[5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C26H37N6O9P — CID 77451799

About 2,2-dimethylpropyl 2-[[[5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

2,2-dimethylpropyl 2-[[[5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 77451799) has the molecular formula C26H37N6O9P and a molecular weight of 608.59 g/mol. Its IUPAC name is 2,2-dimethylpropyl 2-[[[5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: 2,2-dimethylpropyl 2-[[[5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 77451799
• Molecular Formula: C26H37N6O9P
• Molecular Weight: 608.59 g/mol
• Exact Mass: 608.24
• IUPAC Name: 2,2-dimethylpropyl 2-[[[5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: COc1nc(N)nc2c1ncn2C1OC(COP(=O)(NC(C)C(=O)OCC(C)(C)C)Oc2ccccc2)C(O)C1(C)O
• InChI: InChI=1S/C26H37N6O9P/c1-15(22(34)38-13-25(2,3)4)31-42(36,41-16-10-8-7-9-11-16)39-12-17-19(33)26(5,35)23(40-17)32-14-28-18-20(32)29-24(27)30-21(18)37-6/h7-11,14-15,17,19,23,33,35H,12-13H2,1-6H3,(H,31,36)(H2,27,29,30)
• InChIKey: IJVURKKRSNFHQH-UHFFFAOYSA-N
• XLogP: 2.20
• TPSA: 202.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.59
LogP ≤ 5	2.20
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 2,2-dimethylpropyl 2-[[[5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of 2,2-dimethylpropyl 2-[[[5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 77451799) is 2,2-dimethylpropyl 2-[[[5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

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

The canonical SMILES for 2,2-dimethylpropyl 2-[[[5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is COc1nc(N)nc2c1ncn2C1OC(COP(=O)(NC(C)C(=O)OCC(C)(C)C)Oc2ccccc2)C(O)C1(C)O.

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

The InChIKey is IJVURKKRSNFHQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N6O9P/c1-15(22(34)38-13-25(2,3)4)31-42(36,41-16-10-8-7-9-11-16)39-12-17-19(33)26(5,35)23(40-17)32-14-28-18-20(32)29-24(27)30-21(18)37-6/h7-11,14-15,17,19,23,33,35H,12-13H2,1-6H3,(H,31,36)(H2,27,29,30).

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

2,2-dimethylpropyl 2-[[[5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 608.59 g/mol, XLogP of 2.20, 11 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropyl 2-[[[5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 77451799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).