Propan-2-yl 3-[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methyl-1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]oxy-2,2-dimethylpropanoate

C₂₄H₄₁N₆O₇P — CID 135147505

About Propan-2-yl 3-[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methyl-1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]oxy-2,2-dimethylpropanoate

Propan-2-yl 3-[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methyl-1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]oxy-2,2-dimethylpropanoate (PubChem CID 135147505) has the molecular formula C₂₄H₄₁N₆O₇P and a molecular weight of 556.60 g/mol. Its IUPAC name is propan-2-yl 3-[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methyl-1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]oxy-2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: Propan-2-yl 3-[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methyl-1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]oxy-2,2-dimethylpropanoate
• PubChem CID: 135147505
• Molecular Formula: C₂₄H₄₁N₆O₇P
• Molecular Weight: 556.60 g/mol
• Exact Mass: 556.28
• IUPAC Name: propan-2-yl 3-[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methyl-1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]oxy-2,2-dimethylpropanoate
• SMILES: CC(C)OC(=O)C(C)(C)COP(=O)(CO[C@@H](C)Cn1cnc2c(N)ncnc21)NC(C)(C)C(=O)OC(C)C
• InChI: InChI=1S/C24H41N6O7P/c1-15(2)36-21(31)23(6,7)11-35-38(33,29-24(8,9)22(32)37-16(3)4)14-34-17(5)10-30-13-28-18-19(25)26-12-27-20(18)30/h12-13,15-17H,10-11,14H2,1-9H3,(H,29,33)(H2,25,26,27)/t17-,38?/m0/s1
• InChIKey: JKENUTJDPIJDDT-FLDWNXGXSA-N
• XLogP: 3.28
• TPSA: 169.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.60
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Propan-2-yl 3-[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methyl-1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]oxy-2,2-dimethylpropanoate?

The IUPAC name of Propan-2-yl 3-[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methyl-1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]oxy-2,2-dimethylpropanoate (CID 135147505) is propan-2-yl 3-[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methyl-1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]oxy-2,2-dimethylpropanoate.

What is the SMILES notation for Propan-2-yl 3-[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methyl-1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]oxy-2,2-dimethylpropanoate?

The canonical SMILES for Propan-2-yl 3-[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methyl-1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]oxy-2,2-dimethylpropanoate is CC(C)OC(=O)C(C)(C)COP(=O)(CO[C@@H](C)Cn1cnc2c(N)ncnc21)NC(C)(C)C(=O)OC(C)C.

What is the InChIKey of Propan-2-yl 3-[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methyl-1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]oxy-2,2-dimethylpropanoate?

The InChIKey is JKENUTJDPIJDDT-FLDWNXGXSA-N. The full InChI is InChI=1S/C24H41N6O7P/c1-15(2)36-21(31)23(6,7)11-35-38(33,29-24(8,9)22(32)37-16(3)4)14-34-17(5)10-30-13-28-18-19(25)26-12-27-20(18)30/h12-13,15-17H,10-11,14H2,1-9H3,(H,29,33)(H2,25,26,27)/t17-,38?/m0/s1.

What are the key properties of Propan-2-yl 3-[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methyl-1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]oxy-2,2-dimethylpropanoate?

Propan-2-yl 3-[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methyl-1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]oxy-2,2-dimethylpropanoate has a molecular weight of 556.60 g/mol, XLogP of 3.28, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for Propan-2-yl 3-[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methyl-1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]oxy-2,2-dimethylpropanoate is sourced from PubChem (CID 135147505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 135147505 — identifiers, structure, computed properties (public domain)

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