methyl (2S)-3-[4-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxyphenyl]-2-[(2,2,2-trifluoroacetyl)amino]propanoate

C27H35F3N7O8P — CID 164617030

About methyl (2S)-3-[4-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxyphenyl]-2-[(2,2,2-trifluoroacetyl)amino]propanoate

methyl (2S)-3-[4-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxyphenyl]-2-[(2,2,2-trifluoroacetyl)amino]propanoate (PubChem CID 164617030) has the molecular formula C27H35F3N7O8P and a molecular weight of 673.59 g/mol. Its IUPAC name is methyl (2S)-3-[4-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxyphenyl]-2-[(2,2,2-trifluoroacetyl)amino]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-3-[4-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxyphenyl]-2-[(2,2,2-trifluoroacetyl)amino]propanoate
• PubChem CID: 164617030
• Molecular Formula: C27H35F3N7O8P
• Molecular Weight: 673.59 g/mol
• Exact Mass: 673.22
• IUPAC Name: methyl (2S)-3-[4-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxyphenyl]-2-[(2,2,2-trifluoroacetyl)amino]propanoate
• SMILES: COC(=O)[C@H](Cc1ccc(O[P@@](=O)(CO[C@H](C)Cn2cnc3c(N)ncnc32)N[C@@H](C)C(=O)OC(C)C)cc1)NC(=O)C(F)(F)F
• InChI: InChI=1S/C27H35F3N7O8P/c1-15(2)44-24(38)17(4)36-46(41,14-43-16(3)11-37-13-34-21-22(31)32-12-33-23(21)37)45-19-8-6-18(7-9-19)10-20(25(39)42-5)35-26(40)27(28,29)30/h6-9,12-13,15-17,20H,10-11,14H2,1-5H3,(H,35,40)(H,36,41)(H2,31,32,33)/t16-,17+,20+,46+/m1/s1
• InChIKey: AWAXEHIBYSVGLN-BHAMOJACSA-N
• XLogP: 2.74
• TPSA: 198.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.59
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[4-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxyphenyl]-2-[(2,2,2-trifluoroacetyl)amino]propanoate?

The IUPAC name of methyl (2S)-3-[4-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxyphenyl]-2-[(2,2,2-trifluoroacetyl)amino]propanoate (CID 164617030) is methyl (2S)-3-[4-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxyphenyl]-2-[(2,2,2-trifluoroacetyl)amino]propanoate.

What is the SMILES notation for methyl (2S)-3-[4-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxyphenyl]-2-[(2,2,2-trifluoroacetyl)amino]propanoate?

The canonical SMILES for methyl (2S)-3-[4-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxyphenyl]-2-[(2,2,2-trifluoroacetyl)amino]propanoate is COC(=O)[C@H](Cc1ccc(O[P@@](=O)(CO[C@H](C)Cn2cnc3c(N)ncnc32)N[C@@H](C)C(=O)OC(C)C)cc1)NC(=O)C(F)(F)F.

What is the InChIKey of methyl (2S)-3-[4-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxyphenyl]-2-[(2,2,2-trifluoroacetyl)amino]propanoate?

The InChIKey is AWAXEHIBYSVGLN-BHAMOJACSA-N. The full InChI is InChI=1S/C27H35F3N7O8P/c1-15(2)44-24(38)17(4)36-46(41,14-43-16(3)11-37-13-34-21-22(31)32-12-33-23(21)37)45-19-8-6-18(7-9-19)10-20(25(39)42-5)35-26(40)27(28,29)30/h6-9,12-13,15-17,20H,10-11,14H2,1-5H3,(H,35,40)(H,36,41)(H2,31,32,33)/t16-,17+,20+,46+/m1/s1.

What are the key properties of methyl (2S)-3-[4-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxyphenyl]-2-[(2,2,2-trifluoroacetyl)amino]propanoate?

methyl (2S)-3-[4-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxyphenyl]-2-[(2,2,2-trifluoroacetyl)amino]propanoate has a molecular weight of 673.59 g/mol, XLogP of 2.74, 15 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-3-[4-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxyphenyl]-2-[(2,2,2-trifluoroacetyl)amino]propanoate is sourced from PubChem (CID 164617030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).