propan-2-yl 3-[2-[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methyl-1-oxo-1-propoxypropan-2-yl)amino]phosphoryl]oxyethyl]benzoate

C28H41N6O7P — CID 135147517

About propan-2-yl 3-[2-[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methyl-1-oxo-1-propoxypropan-2-yl)amino]phosphoryl]oxyethyl]benzoate

propan-2-yl 3-[2-[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methyl-1-oxo-1-propoxypropan-2-yl)amino]phosphoryl]oxyethyl]benzoate (PubChem CID 135147517) has the molecular formula C28H41N6O7P and a molecular weight of 604.65 g/mol. Its IUPAC name is propan-2-yl 3-[2-[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methyl-1-oxo-1-propoxypropan-2-yl)amino]phosphoryl]oxyethyl]benzoate.

Molecular Properties

• Compound Name: propan-2-yl 3-[2-[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methyl-1-oxo-1-propoxypropan-2-yl)amino]phosphoryl]oxyethyl]benzoate
• PubChem CID: 135147517
• Molecular Formula: C28H41N6O7P
• Molecular Weight: 604.65 g/mol
• Exact Mass: 604.28
• IUPAC Name: propan-2-yl 3-[2-[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methyl-1-oxo-1-propoxypropan-2-yl)amino]phosphoryl]oxyethyl]benzoate
• SMILES: CCCOC(=O)C(C)(C)NP(=O)(CO[C@@H](C)Cn1cnc2c(N)ncnc21)OCCc1cccc(C(=O)OC(C)C)c1
• InChI: InChI=1S/C28H41N6O7P/c1-7-12-38-27(36)28(5,6)33-42(37,40-13-11-21-9-8-10-22(14-21)26(35)41-19(2)3)18-39-20(4)15-34-17-32-23-24(29)30-16-31-25(23)34/h8-10,14,16-17,19-20H,7,11-13,15,18H2,1-6H3,(H,33,37)(H2,29,30,31)/t20-,42?/m0/s1
• InChIKey: ABRRSXGDIFFGDA-KLRQWKAGSA-N
• XLogP: 4.11
• TPSA: 169.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.65
LogP ≤ 5	4.11
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-[2-[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methyl-1-oxo-1-propoxypropan-2-yl)amino]phosphoryl]oxyethyl]benzoate?

The IUPAC name of propan-2-yl 3-[2-[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methyl-1-oxo-1-propoxypropan-2-yl)amino]phosphoryl]oxyethyl]benzoate (CID 135147517) is propan-2-yl 3-[2-[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methyl-1-oxo-1-propoxypropan-2-yl)amino]phosphoryl]oxyethyl]benzoate.

What is the SMILES notation for propan-2-yl 3-[2-[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methyl-1-oxo-1-propoxypropan-2-yl)amino]phosphoryl]oxyethyl]benzoate?

The canonical SMILES for propan-2-yl 3-[2-[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methyl-1-oxo-1-propoxypropan-2-yl)amino]phosphoryl]oxyethyl]benzoate is CCCOC(=O)C(C)(C)NP(=O)(CO[C@@H](C)Cn1cnc2c(N)ncnc21)OCCc1cccc(C(=O)OC(C)C)c1.

What is the InChIKey of propan-2-yl 3-[2-[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methyl-1-oxo-1-propoxypropan-2-yl)amino]phosphoryl]oxyethyl]benzoate?

The InChIKey is ABRRSXGDIFFGDA-KLRQWKAGSA-N. The full InChI is InChI=1S/C28H41N6O7P/c1-7-12-38-27(36)28(5,6)33-42(37,40-13-11-21-9-8-10-22(14-21)26(35)41-19(2)3)18-39-20(4)15-34-17-32-23-24(29)30-16-31-25(23)34/h8-10,14,16-17,19-20H,7,11-13,15,18H2,1-6H3,(H,33,37)(H2,29,30,31)/t20-,42?/m0/s1.

What are the key properties of propan-2-yl 3-[2-[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methyl-1-oxo-1-propoxypropan-2-yl)amino]phosphoryl]oxyethyl]benzoate?

propan-2-yl 3-[2-[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methyl-1-oxo-1-propoxypropan-2-yl)amino]phosphoryl]oxyethyl]benzoate has a molecular weight of 604.65 g/mol, XLogP of 4.11, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 3-[2-[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methyl-1-oxo-1-propoxypropan-2-yl)amino]phosphoryl]oxyethyl]benzoate is sourced from PubChem (CID 135147517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).