2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[[(1R)-1-(3-fluorophenyl)ethyl]amino]phosphoryl]amino]-2-methylpropanoic acid

C21H29FN7O4P — CID 166756712

About 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[[(1R)-1-(3-fluorophenyl)ethyl]amino]phosphoryl]amino]-2-methylpropanoic acid

2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[[(1R)-1-(3-fluorophenyl)ethyl]amino]phosphoryl]amino]-2-methylpropanoic acid (PubChem CID 166756712) has the molecular formula C21H29FN7O4P and a molecular weight of 493.48 g/mol. Its IUPAC name is 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[[(1R)-1-(3-fluorophenyl)ethyl]amino]phosphoryl]amino]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[[(1R)-1-(3-fluorophenyl)ethyl]amino]phosphoryl]amino]-2-methylpropanoic acid
• PubChem CID: 166756712
• Molecular Formula: C21H29FN7O4P
• Molecular Weight: 493.48 g/mol
• Exact Mass: 493.20
• IUPAC Name: 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[[(1R)-1-(3-fluorophenyl)ethyl]amino]phosphoryl]amino]-2-methylpropanoic acid
• SMILES: CC(Cn1cnc2c(N)ncnc21)OCP(=O)(N[C@H](C)c1cccc(F)c1)NC(C)(C)C(=O)O
• InChI: InChI=1S/C21H29FN7O4P/c1-13(9-29-11-26-17-18(23)24-10-25-19(17)29)33-12-34(32,28-21(3,4)20(30)31)27-14(2)15-6-5-7-16(22)8-15/h5-8,10-11,13-14H,9,12H2,1-4H3,(H,30,31)(H2,23,24,25)(H2,27,28,32)/t13?,14-,34?/m1/s1
• InChIKey: SDNKJJZLXAOULZ-GYXKMDOVSA-N
• XLogP: 2.91
• TPSA: 157.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.48
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[[(1R)-1-(3-fluorophenyl)ethyl]amino]phosphoryl]amino]-2-methylpropanoic acid?

The IUPAC name of 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[[(1R)-1-(3-fluorophenyl)ethyl]amino]phosphoryl]amino]-2-methylpropanoic acid (CID 166756712) is 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[[(1R)-1-(3-fluorophenyl)ethyl]amino]phosphoryl]amino]-2-methylpropanoic acid.

What is the SMILES notation for 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[[(1R)-1-(3-fluorophenyl)ethyl]amino]phosphoryl]amino]-2-methylpropanoic acid?

The canonical SMILES for 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[[(1R)-1-(3-fluorophenyl)ethyl]amino]phosphoryl]amino]-2-methylpropanoic acid is CC(Cn1cnc2c(N)ncnc21)OCP(=O)(N[C@H](C)c1cccc(F)c1)NC(C)(C)C(=O)O.

What is the InChIKey of 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[[(1R)-1-(3-fluorophenyl)ethyl]amino]phosphoryl]amino]-2-methylpropanoic acid?

The InChIKey is SDNKJJZLXAOULZ-GYXKMDOVSA-N. The full InChI is InChI=1S/C21H29FN7O4P/c1-13(9-29-11-26-17-18(23)24-10-25-19(17)29)33-12-34(32,28-21(3,4)20(30)31)27-14(2)15-6-5-7-16(22)8-15/h5-8,10-11,13-14H,9,12H2,1-4H3,(H,30,31)(H2,23,24,25)(H2,27,28,32)/t13?,14-,34?/m1/s1.

What are the key properties of 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[[(1R)-1-(3-fluorophenyl)ethyl]amino]phosphoryl]amino]-2-methylpropanoic acid?

2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[[(1R)-1-(3-fluorophenyl)ethyl]amino]phosphoryl]amino]-2-methylpropanoic acid has a molecular weight of 493.48 g/mol, XLogP of 2.91, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[[(1R)-1-(3-fluorophenyl)ethyl]amino]phosphoryl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 166756712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).