carbanide;(2S,3S,4S,5R,6S)-6-[4-[[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(sulfamoyloxymethyl)oxolan-2-yl]-4-(3-ethynylanilino)pyrrolo[2,3-d]pyrimidin-1-ium-1-yl]methyl]-2-[3-[3-[2-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C50H64N8O20S — CID 163558422

About carbanide;(2S,3S,4S,5R,6S)-6-[4-[[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(sulfamoyloxymethyl)oxolan-2-yl]-4-(3-ethynylanilino)pyrrolo[2,3-d]pyrimidin-1-ium-1-yl]methyl]-2-[3-[3-[2-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

carbanide;(2S,3S,4S,5R,6S)-6-[4-[[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(sulfamoyloxymethyl)oxolan-2-yl]-4-(3-ethynylanilino)pyrrolo[2,3-d]pyrimidin-1-ium-1-yl]methyl]-2-[3-[3-[2-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 163558422) has the molecular formula C50H64N8O20S and a molecular weight of 1129.16 g/mol. Its IUPAC name is carbanide;(2S,3S,4S,5R,6S)-6-[4-[[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(sulfamoyloxymethyl)oxolan-2-yl]-4-(3-ethynylanilino)pyrrolo[2,3-d]pyrimidin-1-ium-1-yl]methyl]-2-[3-[3-[2-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: carbanide;(2S,3S,4S,5R,6S)-6-[4-[[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(sulfamoyloxymethyl)oxolan-2-yl]-4-(3-ethynylanilino)pyrrolo[2,3-d]pyrimidin-1-ium-1-yl]methyl]-2-[3-[3-[2-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 163558422
• Molecular Formula: C50H64N8O20S
• Molecular Weight: 1129.16 g/mol
• Exact Mass: 1128.40
• IUPAC Name: carbanide;(2S,3S,4S,5R,6S)-6-[4-[[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(sulfamoyloxymethyl)oxolan-2-yl]-4-(3-ethynylanilino)pyrrolo[2,3-d]pyrimidin-1-ium-1-yl]methyl]-2-[3-[3-[2-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-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)CC(C)C4=O)c3)c3c2ccn3[C@@H]2O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]2O)c1.[CH3-]
• InChI: InChI=1S/C49H60N8O20S.CH3/c1-3-28-5-4-6-30(22-28)53-44-31-10-13-57(47-41(64)38(61)34(75-47)25-74-78(50,69)70)45(31)55(26-52-44)24-29-7-8-33(76-49-42(65)39(62)40(63)43(77-49)48(67)68)32(23-29)54-36(59)9-12-51-35(58)11-15-71-17-19-73-20-18-72-16-14-56-37(60)21-27(2)46(56)66;/h1,4-8,10,13,22-23,26-27,34,38-43,47,49,61-65H,9,11-12,14-21,24-25H2,2H3,(H5,50,51,54,58,59,67,68,69,70);1H3/q;-1/p+1/t27?,34-,38-,39+,40+,41-,42-,43+,47-,49-;/m1./s1
• InChIKey: FPCQPLBQIFOLTD-DIKHFVJBSA-O
• XLogP: -2.06
• TPSA: 392.53 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 22
• Rotatable Bonds: 27
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1129.16
LogP ≤ 5	-2.06
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', '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 carbanide;(2S,3S,4S,5R,6S)-6-[4-[[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(sulfamoyloxymethyl)oxolan-2-yl]-4-(3-ethynylanilino)pyrrolo[2,3-d]pyrimidin-1-ium-1-yl]methyl]-2-[3-[3-[2-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of carbanide;(2S,3S,4S,5R,6S)-6-[4-[[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(sulfamoyloxymethyl)oxolan-2-yl]-4-(3-ethynylanilino)pyrrolo[2,3-d]pyrimidin-1-ium-1-yl]methyl]-2-[3-[3-[2-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 163558422) is carbanide;(2S,3S,4S,5R,6S)-6-[4-[[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(sulfamoyloxymethyl)oxolan-2-yl]-4-(3-ethynylanilino)pyrrolo[2,3-d]pyrimidin-1-ium-1-yl]methyl]-2-[3-[3-[2-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for carbanide;(2S,3S,4S,5R,6S)-6-[4-[[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(sulfamoyloxymethyl)oxolan-2-yl]-4-(3-ethynylanilino)pyrrolo[2,3-d]pyrimidin-1-ium-1-yl]methyl]-2-[3-[3-[2-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for carbanide;(2S,3S,4S,5R,6S)-6-[4-[[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(sulfamoyloxymethyl)oxolan-2-yl]-4-(3-ethynylanilino)pyrrolo[2,3-d]pyrimidin-1-ium-1-yl]methyl]-2-[3-[3-[2-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-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)CC(C)C4=O)c3)c3c2ccn3[C@@H]2O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]2O)c1.[CH3-].

What is the InChIKey of carbanide;(2S,3S,4S,5R,6S)-6-[4-[[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(sulfamoyloxymethyl)oxolan-2-yl]-4-(3-ethynylanilino)pyrrolo[2,3-d]pyrimidin-1-ium-1-yl]methyl]-2-[3-[3-[2-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is FPCQPLBQIFOLTD-DIKHFVJBSA-O. The full InChI is InChI=1S/C49H60N8O20S.CH3/c1-3-28-5-4-6-30(22-28)53-44-31-10-13-57(47-41(64)38(61)34(75-47)25-74-78(50,69)70)45(31)55(26-52-44)24-29-7-8-33(76-49-42(65)39(62)40(63)43(77-49)48(67)68)32(23-29)54-36(59)9-12-51-35(58)11-15-71-17-19-73-20-18-72-16-14-56-37(60)21-27(2)46(56)66;/h1,4-8,10,13,22-23,26-27,34,38-43,47,49,61-65H,9,11-12,14-21,24-25H2,2H3,(H5,50,51,54,58,59,67,68,69,70);1H3/q;-1/p+1/t27?,34-,38-,39+,40+,41-,42-,43+,47-,49-;/m1./s1.

What are the key properties of carbanide;(2S,3S,4S,5R,6S)-6-[4-[[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(sulfamoyloxymethyl)oxolan-2-yl]-4-(3-ethynylanilino)pyrrolo[2,3-d]pyrimidin-1-ium-1-yl]methyl]-2-[3-[3-[2-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

carbanide;(2S,3S,4S,5R,6S)-6-[4-[[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(sulfamoyloxymethyl)oxolan-2-yl]-4-(3-ethynylanilino)pyrrolo[2,3-d]pyrimidin-1-ium-1-yl]methyl]-2-[3-[3-[2-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 1129.16 g/mol, XLogP of -2.06, 27 rotatable bonds, 10 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for carbanide;(2S,3S,4S,5R,6S)-6-[4-[[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(sulfamoyloxymethyl)oxolan-2-yl]-4-(3-ethynylanilino)pyrrolo[2,3-d]pyrimidin-1-ium-1-yl]methyl]-2-[3-[3-[2-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 163558422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).