2,2-dimethylpropyl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-(2,2-dimethylpropoxy)-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate

C25H44N7O6P — CID 86287916

About 2,2-dimethylpropyl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-(2,2-dimethylpropoxy)-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate

2,2-dimethylpropyl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-(2,2-dimethylpropoxy)-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate (PubChem CID 86287916) has the molecular formula C25H44N7O6P and a molecular weight of 569.64 g/mol. Its IUPAC name is 2,2-dimethylpropyl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-(2,2-dimethylpropoxy)-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: 2,2-dimethylpropyl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-(2,2-dimethylpropoxy)-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate
• PubChem CID: 86287916
• Molecular Formula: C25H44N7O6P
• Molecular Weight: 569.64 g/mol
• Exact Mass: 569.31
• IUPAC Name: 2,2-dimethylpropyl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-(2,2-dimethylpropoxy)-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate
• SMILES: C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(N[C@@H](C)C(=O)OCC(C)(C)C)N[C@@H](C)C(=O)OCC(C)(C)C
• InChI: InChI=1S/C25H44N7O6P/c1-16(10-32-14-29-19-20(26)27-13-28-21(19)32)38-15-39(35,30-17(2)22(33)36-11-24(4,5)6)31-18(3)23(34)37-12-25(7,8)9/h13-14,16-18H,10-12,15H2,1-9H3,(H2,26,27,28)(H2,30,31,35)/t16-,17+,18+/m1/s1
• InChIKey: AAZNZTJNDUZPDY-SQNIBIBYSA-N
• XLogP: 3.10
• TPSA: 172.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.64
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-(2,2-dimethylpropoxy)-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate?

The IUPAC name of 2,2-dimethylpropyl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-(2,2-dimethylpropoxy)-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate (CID 86287916) is 2,2-dimethylpropyl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-(2,2-dimethylpropoxy)-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate.

What is the SMILES notation for 2,2-dimethylpropyl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-(2,2-dimethylpropoxy)-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate?

The canonical SMILES for 2,2-dimethylpropyl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-(2,2-dimethylpropoxy)-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate is C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(N[C@@H](C)C(=O)OCC(C)(C)C)N[C@@H](C)C(=O)OCC(C)(C)C.

What is the InChIKey of 2,2-dimethylpropyl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-(2,2-dimethylpropoxy)-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate?

The InChIKey is AAZNZTJNDUZPDY-SQNIBIBYSA-N. The full InChI is InChI=1S/C25H44N7O6P/c1-16(10-32-14-29-19-20(26)27-13-28-21(19)32)38-15-39(35,30-17(2)22(33)36-11-24(4,5)6)31-18(3)23(34)37-12-25(7,8)9/h13-14,16-18H,10-12,15H2,1-9H3,(H2,26,27,28)(H2,30,31,35)/t16-,17+,18+/m1/s1.

What are the key properties of 2,2-dimethylpropyl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-(2,2-dimethylpropoxy)-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate?

2,2-dimethylpropyl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-(2,2-dimethylpropoxy)-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate has a molecular weight of 569.64 g/mol, XLogP of 3.10, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropyl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-(2,2-dimethylpropoxy)-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate is sourced from PubChem (CID 86287916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).