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

C20H29N5O7S — CID 22211239

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

ethyl 4-[[5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]-2-[(2-methoxyacetyl)amino]butanoate (PubChem CID 22211239) has the molecular formula C20H29N5O7S and a molecular weight of 483.55 g/mol. Its IUPAC name is ethyl 4-[[5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]-2-[(2-methoxyacetyl)amino]butanoate.

Molecular Properties

• Compound Name: ethyl 4-[[5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]-2-[(2-methoxyacetyl)amino]butanoate
• PubChem CID: 22211239
• Molecular Formula: C20H29N5O7S
• Molecular Weight: 483.55 g/mol
• Exact Mass: 483.18
• IUPAC Name: ethyl 4-[[5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]-2-[(2-methoxyacetyl)amino]butanoate
• SMILES: CCOC(=O)C(CCSCC1OC(n2ccc3c(N)ncnc32)C(O)C1O)NC(=O)COC
• InChI: InChI=1S/C20H29N5O7S/c1-3-31-20(29)12(24-14(26)8-30-2)5-7-33-9-13-15(27)16(28)19(32-13)25-6-4-11-17(21)22-10-23-18(11)25/h4,6,10,12-13,15-16,19,27-28H,3,5,7-9H2,1-2H3,(H,24,26)(H2,21,22,23)
• InChIKey: USPAUYWTLCHGHQ-UHFFFAOYSA-N
• XLogP: -0.55
• TPSA: 171.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.55
LogP ≤ 5	-0.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl 4-[[5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]-2-[(2-methoxyacetyl)amino]butanoate (CID 22211239) is ethyl 4-[[5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]-2-[(2-methoxyacetyl)amino]butanoate.

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

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

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

The InChIKey is USPAUYWTLCHGHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O7S/c1-3-31-20(29)12(24-14(26)8-30-2)5-7-33-9-13-15(27)16(28)19(32-13)25-6-4-11-17(21)22-10-23-18(11)25/h4,6,10,12-13,15-16,19,27-28H,3,5,7-9H2,1-2H3,(H,24,26)(H2,21,22,23).

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

ethyl 4-[[5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]-2-[(2-methoxyacetyl)amino]butanoate has a molecular weight of 483.55 g/mol, XLogP of -0.55, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]-2-[(2-methoxyacetyl)amino]butanoate is sourced from PubChem (CID 22211239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).