propan-2-yl (2S)-4-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methyl-1-oxo-1-propoxypropan-2-yl)amino]phosphoryl]oxy-2-methylbutanoate

C24H41N6O7P — CID 135163882

About propan-2-yl (2S)-4-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methyl-1-oxo-1-propoxypropan-2-yl)amino]phosphoryl]oxy-2-methylbutanoate

propan-2-yl (2S)-4-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methyl-1-oxo-1-propoxypropan-2-yl)amino]phosphoryl]oxy-2-methylbutanoate (PubChem CID 135163882) has the molecular formula C24H41N6O7P and a molecular weight of 556.60 g/mol. Its IUPAC name is propan-2-yl (2S)-4-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methyl-1-oxo-1-propoxypropan-2-yl)amino]phosphoryl]oxy-2-methylbutanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-4-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methyl-1-oxo-1-propoxypropan-2-yl)amino]phosphoryl]oxy-2-methylbutanoate
• PubChem CID: 135163882
• Molecular Formula: C24H41N6O7P
• Molecular Weight: 556.60 g/mol
• Exact Mass: 556.28
• IUPAC Name: propan-2-yl (2S)-4-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methyl-1-oxo-1-propoxypropan-2-yl)amino]phosphoryl]oxy-2-methylbutanoate
• SMILES: CCCOC(=O)C(C)(C)NP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)OCC[C@H](C)C(=O)OC(C)C
• InChI: InChI=1S/C24H41N6O7P/c1-8-10-34-23(32)24(6,7)29-38(33,36-11-9-17(4)22(31)37-16(2)3)15-35-18(5)12-30-14-28-19-20(25)26-13-27-21(19)30/h13-14,16-18H,8-12,15H2,1-7H3,(H,29,33)(H2,25,26,27)/t17-,18+,38?/m0/s1
• InChIKey: HLDLFHULNVHFPF-VMVVEMRPSA-N
• XLogP: 3.28
• TPSA: 169.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• 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 (2S)-4-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methyl-1-oxo-1-propoxypropan-2-yl)amino]phosphoryl]oxy-2-methylbutanoate?

The IUPAC name of propan-2-yl (2S)-4-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methyl-1-oxo-1-propoxypropan-2-yl)amino]phosphoryl]oxy-2-methylbutanoate (CID 135163882) is propan-2-yl (2S)-4-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methyl-1-oxo-1-propoxypropan-2-yl)amino]phosphoryl]oxy-2-methylbutanoate.

What is the SMILES notation for propan-2-yl (2S)-4-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methyl-1-oxo-1-propoxypropan-2-yl)amino]phosphoryl]oxy-2-methylbutanoate?

The canonical SMILES for propan-2-yl (2S)-4-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methyl-1-oxo-1-propoxypropan-2-yl)amino]phosphoryl]oxy-2-methylbutanoate is CCCOC(=O)C(C)(C)NP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)OCC[C@H](C)C(=O)OC(C)C.

What is the InChIKey of propan-2-yl (2S)-4-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methyl-1-oxo-1-propoxypropan-2-yl)amino]phosphoryl]oxy-2-methylbutanoate?

The InChIKey is HLDLFHULNVHFPF-VMVVEMRPSA-N. The full InChI is InChI=1S/C24H41N6O7P/c1-8-10-34-23(32)24(6,7)29-38(33,36-11-9-17(4)22(31)37-16(2)3)15-35-18(5)12-30-14-28-19-20(25)26-13-27-21(19)30/h13-14,16-18H,8-12,15H2,1-7H3,(H,29,33)(H2,25,26,27)/t17-,18+,38?/m0/s1.

What are the key properties of propan-2-yl (2S)-4-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methyl-1-oxo-1-propoxypropan-2-yl)amino]phosphoryl]oxy-2-methylbutanoate?

propan-2-yl (2S)-4-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methyl-1-oxo-1-propoxypropan-2-yl)amino]phosphoryl]oxy-2-methylbutanoate has a molecular weight of 556.60 g/mol, XLogP of 3.28, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-4-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methyl-1-oxo-1-propoxypropan-2-yl)amino]phosphoryl]oxy-2-methylbutanoate is sourced from PubChem (CID 135163882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).