(2S,3S,4S,5R,6S)-6-[4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(sulfamoyloxymethyl)oxolan-2-yl]-6-(3-ethynylanilino)purin-3-ium-3-yl]methyl]-2-[3-[3-[2-[2-[2-(2,4-dioxo-3-azabicyclo[3.1.0]hex-1(5)-en-3-yl)ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C48H56N9O20S+ — CID 158132966

About (2S,3S,4S,5R,6S)-6-[4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(sulfamoyloxymethyl)oxolan-2-yl]-6-(3-ethynylanilino)purin-3-ium-3-yl]methyl]-2-[3-[3-[2-[2-[2-(2,4-dioxo-3-azabicyclo[3.1.0]hex-1(5)-en-3-yl)ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-6-[4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(sulfamoyloxymethyl)oxolan-2-yl]-6-(3-ethynylanilino)purin-3-ium-3-yl]methyl]-2-[3-[3-[2-[2-[2-(2,4-dioxo-3-azabicyclo[3.1.0]hex-1(5)-en-3-yl)ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 158132966) has the molecular formula C48H56N9O20S+ and a molecular weight of 1111.09 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-6-[4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(sulfamoyloxymethyl)oxolan-2-yl]-6-(3-ethynylanilino)purin-3-ium-3-yl]methyl]-2-[3-[3-[2-[2-[2-(2,4-dioxo-3-azabicyclo[3.1.0]hex-1(5)-en-3-yl)ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5R,6S)-6-[4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(sulfamoyloxymethyl)oxolan-2-yl]-6-(3-ethynylanilino)purin-3-ium-3-yl]methyl]-2-[3-[3-[2-[2-[2-(2,4-dioxo-3-azabicyclo[3.1.0]hex-1(5)-en-3-yl)ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 158132966
• Molecular Formula: C48H56N9O20S+
• Molecular Weight: 1111.09 g/mol
• Exact Mass: 1110.34
• IUPAC Name: (2S,3S,4S,5R,6S)-6-[4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(sulfamoyloxymethyl)oxolan-2-yl]-6-(3-ethynylanilino)purin-3-ium-3-yl]methyl]-2-[3-[3-[2-[2-[2-(2,4-dioxo-3-azabicyclo[3.1.0]hex-1(5)-en-3-yl)ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: C#Cc1cccc(Nc2nc[n+](Cc3ccc(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)c(NC(=O)CCNC(=O)CCOCCOCCOCCN4C(=O)C5=C(C5)C4=O)c3)c3c2ncn3[C@@H]2O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]2O)c1
• InChI: InChI=1S/C48H55N9O20S/c1-2-25-4-3-5-27(18-25)53-42-35-43(57(24-51-35)46-39(63)36(60)32(75-46)22-74-78(49,69)70)55(23-52-42)21-26-6-7-31(76-48-40(64)37(61)38(62)41(77-48)47(67)68)30(19-26)54-34(59)8-10-50-33(58)9-12-71-14-16-73-17-15-72-13-11-56-44(65)28-20-29(28)45(56)66/h1,3-7,18-19,23-24,32,36-41,46,48,60-64H,8-17,20-22H2,(H5,49,50,54,58,59,67,68,69,70)/p+1/t32-,36-,37+,38+,39-,40-,41+,46-,48-/m1/s1
• InChIKey: HZSLRKWPZHBOKA-SIFGJEDJSA-O
• XLogP: -3.44
• TPSA: 405.42 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 23
• Rotatable Bonds: 27
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1111.09
LogP ≤ 5	-3.44
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-6-[4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(sulfamoyloxymethyl)oxolan-2-yl]-6-(3-ethynylanilino)purin-3-ium-3-yl]methyl]-2-[3-[3-[2-[2-[2-(2,4-dioxo-3-azabicyclo[3.1.0]hex-1(5)-en-3-yl)ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5R,6S)-6-[4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(sulfamoyloxymethyl)oxolan-2-yl]-6-(3-ethynylanilino)purin-3-ium-3-yl]methyl]-2-[3-[3-[2-[2-[2-(2,4-dioxo-3-azabicyclo[3.1.0]hex-1(5)-en-3-yl)ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 158132966) is (2S,3S,4S,5R,6S)-6-[4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(sulfamoyloxymethyl)oxolan-2-yl]-6-(3-ethynylanilino)purin-3-ium-3-yl]methyl]-2-[3-[3-[2-[2-[2-(2,4-dioxo-3-azabicyclo[3.1.0]hex-1(5)-en-3-yl)ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4S,5R,6S)-6-[4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(sulfamoyloxymethyl)oxolan-2-yl]-6-(3-ethynylanilino)purin-3-ium-3-yl]methyl]-2-[3-[3-[2-[2-[2-(2,4-dioxo-3-azabicyclo[3.1.0]hex-1(5)-en-3-yl)ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5R,6S)-6-[4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(sulfamoyloxymethyl)oxolan-2-yl]-6-(3-ethynylanilino)purin-3-ium-3-yl]methyl]-2-[3-[3-[2-[2-[2-(2,4-dioxo-3-azabicyclo[3.1.0]hex-1(5)-en-3-yl)ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is C#Cc1cccc(Nc2nc[n+](Cc3ccc(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)c(NC(=O)CCNC(=O)CCOCCOCCOCCN4C(=O)C5=C(C5)C4=O)c3)c3c2ncn3[C@@H]2O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]2O)c1.

What is the InChIKey of (2S,3S,4S,5R,6S)-6-[4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(sulfamoyloxymethyl)oxolan-2-yl]-6-(3-ethynylanilino)purin-3-ium-3-yl]methyl]-2-[3-[3-[2-[2-[2-(2,4-dioxo-3-azabicyclo[3.1.0]hex-1(5)-en-3-yl)ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is HZSLRKWPZHBOKA-SIFGJEDJSA-O. The full InChI is InChI=1S/C48H55N9O20S/c1-2-25-4-3-5-27(18-25)53-42-35-43(57(24-51-35)46-39(63)36(60)32(75-46)22-74-78(49,69)70)55(23-52-42)21-26-6-7-31(76-48-40(64)37(61)38(62)41(77-48)47(67)68)30(19-26)54-34(59)8-10-50-33(58)9-12-71-14-16-73-17-15-72-13-11-56-44(65)28-20-29(28)45(56)66/h1,3-7,18-19,23-24,32,36-41,46,48,60-64H,8-17,20-22H2,(H5,49,50,54,58,59,67,68,69,70)/p+1/t32-,36-,37+,38+,39-,40-,41+,46-,48-/m1/s1.

What are the key properties of (2S,3S,4S,5R,6S)-6-[4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(sulfamoyloxymethyl)oxolan-2-yl]-6-(3-ethynylanilino)purin-3-ium-3-yl]methyl]-2-[3-[3-[2-[2-[2-(2,4-dioxo-3-azabicyclo[3.1.0]hex-1(5)-en-3-yl)ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

(2S,3S,4S,5R,6S)-6-[4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(sulfamoyloxymethyl)oxolan-2-yl]-6-(3-ethynylanilino)purin-3-ium-3-yl]methyl]-2-[3-[3-[2-[2-[2-(2,4-dioxo-3-azabicyclo[3.1.0]hex-1(5)-en-3-yl)ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 1111.09 g/mol, XLogP of -3.44, 27 rotatable bonds, 10 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6S)-6-[4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(sulfamoyloxymethyl)oxolan-2-yl]-6-(3-ethynylanilino)purin-3-ium-3-yl]methyl]-2-[3-[3-[2-[2-[2-(2,4-dioxo-3-azabicyclo[3.1.0]hex-1(5)-en-3-yl)ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 158132966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).