propyl 4-[[5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]-2-[(2,2,2-trifluoroacetyl)amino]butanoate

C20H26F3N5O6S — CID 22211234

About propyl 4-[[5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]-2-[(2,2,2-trifluoroacetyl)amino]butanoate

propyl 4-[[5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]-2-[(2,2,2-trifluoroacetyl)amino]butanoate (PubChem CID 22211234) has the molecular formula C20H26F3N5O6S and a molecular weight of 521.52 g/mol. Its IUPAC name is propyl 4-[[5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]-2-[(2,2,2-trifluoroacetyl)amino]butanoate.

Molecular Properties

• Compound Name: propyl 4-[[5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]-2-[(2,2,2-trifluoroacetyl)amino]butanoate
• PubChem CID: 22211234
• Molecular Formula: C20H26F3N5O6S
• Molecular Weight: 521.52 g/mol
• Exact Mass: 521.16
• IUPAC Name: propyl 4-[[5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]-2-[(2,2,2-trifluoroacetyl)amino]butanoate
• SMILES: CCCOC(=O)C(CCSCC1OC(n2ccc3c(N)ncnc32)C(O)C1O)NC(=O)C(F)(F)F
• InChI: InChI=1S/C20H26F3N5O6S/c1-2-6-33-18(31)11(27-19(32)20(21,22)23)4-7-35-8-12-13(29)14(30)17(34-12)28-5-3-10-15(24)25-9-26-16(10)28/h3,5,9,11-14,17,29-30H,2,4,6-8H2,1H3,(H,27,32)(H2,24,25,26)
• InChIKey: KPDUAIWKBQEJBL-UHFFFAOYSA-N
• XLogP: 0.76
• TPSA: 161.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.52
LogP ≤ 5	0.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propyl 4-[[5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]-2-[(2,2,2-trifluoroacetyl)amino]butanoate?

The IUPAC name of propyl 4-[[5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]-2-[(2,2,2-trifluoroacetyl)amino]butanoate (CID 22211234) is propyl 4-[[5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]-2-[(2,2,2-trifluoroacetyl)amino]butanoate.

What is the SMILES notation for propyl 4-[[5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]-2-[(2,2,2-trifluoroacetyl)amino]butanoate?

The canonical SMILES for propyl 4-[[5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]-2-[(2,2,2-trifluoroacetyl)amino]butanoate is CCCOC(=O)C(CCSCC1OC(n2ccc3c(N)ncnc32)C(O)C1O)NC(=O)C(F)(F)F.

What is the InChIKey of propyl 4-[[5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]-2-[(2,2,2-trifluoroacetyl)amino]butanoate?

The InChIKey is KPDUAIWKBQEJBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F3N5O6S/c1-2-6-33-18(31)11(27-19(32)20(21,22)23)4-7-35-8-12-13(29)14(30)17(34-12)28-5-3-10-15(24)25-9-26-16(10)28/h3,5,9,11-14,17,29-30H,2,4,6-8H2,1H3,(H,27,32)(H2,24,25,26).

What are the key properties of propyl 4-[[5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]-2-[(2,2,2-trifluoroacetyl)amino]butanoate?

propyl 4-[[5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]-2-[(2,2,2-trifluoroacetyl)amino]butanoate has a molecular weight of 521.52 g/mol, XLogP of 0.76, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for propyl 4-[[5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]-2-[(2,2,2-trifluoroacetyl)amino]butanoate is sourced from PubChem (CID 22211234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).