prop-2-enyl 3-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methoxysulfanylcarbamoyloxymethyl]-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C28H30N8O9S3 — CID 137390894

About prop-2-enyl 3-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methoxysulfanylcarbamoyloxymethyl]-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

prop-2-enyl 3-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methoxysulfanylcarbamoyloxymethyl]-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 137390894) has the molecular formula C28H30N8O9S3 and a molecular weight of 718.80 g/mol. Its IUPAC name is prop-2-enyl 3-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methoxysulfanylcarbamoyloxymethyl]-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl 3-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methoxysulfanylcarbamoyloxymethyl]-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 137390894
• Molecular Formula: C28H30N8O9S3
• Molecular Weight: 718.80 g/mol
• Exact Mass: 718.13
• IUPAC Name: prop-2-enyl 3-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methoxysulfanylcarbamoyloxymethyl]-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: C=CCOC(=O)C1=C(COC(=O)NSOCC2CCC(n3cnc4c(N)ncnc43)O2)CS(=O)C2C(NC(=O)Cc3cccs3)C(=O)N12
• InChI: InChI=1S/C28H30N8O9S3/c1-2-7-42-27(39)22-15(12-48(41)26-21(25(38)36(22)26)33-18(37)9-17-4-3-8-46-17)10-43-28(40)34-47-44-11-16-5-6-19(45-16)35-14-32-20-23(29)30-13-31-24(20)35/h2-4,8,13-14,16,19,21,26H,1,5-7,9-12H2,(H,33,37)(H,34,40)(H2,29,30,31)
• InChIKey: SJNNGRIYUQYFTM-UHFFFAOYSA-N
• XLogP: 1.10
• TPSA: 219.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.80
LogP ≤ 5	1.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 3-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methoxysulfanylcarbamoyloxymethyl]-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of prop-2-enyl 3-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methoxysulfanylcarbamoyloxymethyl]-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 137390894) is prop-2-enyl 3-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methoxysulfanylcarbamoyloxymethyl]-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for prop-2-enyl 3-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methoxysulfanylcarbamoyloxymethyl]-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for prop-2-enyl 3-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methoxysulfanylcarbamoyloxymethyl]-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is C=CCOC(=O)C1=C(COC(=O)NSOCC2CCC(n3cnc4c(N)ncnc43)O2)CS(=O)C2C(NC(=O)Cc3cccs3)C(=O)N12.

What is the InChIKey of prop-2-enyl 3-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methoxysulfanylcarbamoyloxymethyl]-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is SJNNGRIYUQYFTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N8O9S3/c1-2-7-42-27(39)22-15(12-48(41)26-21(25(38)36(22)26)33-18(37)9-17-4-3-8-46-17)10-43-28(40)34-47-44-11-16-5-6-19(45-16)35-14-32-20-23(29)30-13-31-24(20)35/h2-4,8,13-14,16,19,21,26H,1,5-7,9-12H2,(H,33,37)(H,34,40)(H2,29,30,31).

What are the key properties of prop-2-enyl 3-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methoxysulfanylcarbamoyloxymethyl]-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

prop-2-enyl 3-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methoxysulfanylcarbamoyloxymethyl]-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 718.80 g/mol, XLogP of 1.10, 13 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 3-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methoxysulfanylcarbamoyloxymethyl]-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 137390894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).