(3S,4S,6R)-6-[2-[4-[(2R)-6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-2-[2-[2-[(2S)-2-[(1S,9R,10R,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-13-(formyloxymethyl)-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8,19-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-10-yl]-2-(2-hydroxyhydrazinyl)acetyl]oxyethyldisulfanyl]ethylcarbamoyl]-4,6-dioxohexyl]triazol-1-yl]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;carbon dioxide

C81H101N15O22S2 — CID 159173804

About (3S,4S,6R)-6-[2-[4-[(2R)-6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-2-[2-[2-[(2S)-2-[(1S,9R,10R,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-13-(formyloxymethyl)-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8,19-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-10-yl]-2-(2-hydroxyhydrazinyl)acetyl]oxyethyldisulfanyl]ethylcarbamoyl]-4,6-dioxohexyl]triazol-1-yl]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;carbon dioxide

(3S,4S,6R)-6-[2-[4-[(2R)-6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-2-[2-[2-[(2S)-2-[(1S,9R,10R,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-13-(formyloxymethyl)-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8,19-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-10-yl]-2-(2-hydroxyhydrazinyl)acetyl]oxyethyldisulfanyl]ethylcarbamoyl]-4,6-dioxohexyl]triazol-1-yl]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;carbon dioxide (PubChem CID 159173804) has the molecular formula C81H101N15O22S2 and a molecular weight of 1700.92 g/mol. Its IUPAC name is (3S,4S,6R)-6-[2-[4-[(2R)-6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-2-[2-[2-[(2S)-2-[(1S,9R,10R,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-13-(formyloxymethyl)-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8,19-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-10-yl]-2-(2-hydroxyhydrazinyl)acetyl]oxyethyldisulfanyl]ethylcarbamoyl]-4,6-dioxohexyl]triazol-1-yl]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;carbon dioxide.

Molecular Properties

• Compound Name: (3S,4S,6R)-6-[2-[4-[(2R)-6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-2-[2-[2-[(2S)-2-[(1S,9R,10R,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-13-(formyloxymethyl)-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8,19-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-10-yl]-2-(2-hydroxyhydrazinyl)acetyl]oxyethyldisulfanyl]ethylcarbamoyl]-4,6-dioxohexyl]triazol-1-yl]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;carbon dioxide
• PubChem CID: 159173804
• Molecular Formula: C81H101N15O22S2
• Molecular Weight: 1700.92 g/mol
• Exact Mass: 1699.67
• IUPAC Name: (3S,4S,6R)-6-[2-[4-[(2R)-6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-2-[2-[2-[(2S)-2-[(1S,9R,10R,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-13-(formyloxymethyl)-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8,19-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-10-yl]-2-(2-hydroxyhydrazinyl)acetyl]oxyethyldisulfanyl]ethylcarbamoyl]-4,6-dioxohexyl]triazol-1-yl]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;carbon dioxide
• SMILES: CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](COC=O)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)([C@H](NNO)C(=O)OCCSSCCNC(=O)C(CC(=O)CC(=O)c5ccc(CCc6cnc7nc(N)[nH]c(=O)c7n6)cc5)Cc5cn(CCO[C@@H]6OC(C(=O)O)[C@@H](O)[C@H](O)C6O)nn5)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@]65C)C2)C1.O=C=O
• InChI: InChI=1S/C80H101N15O20S2.CO2/c1-6-76(108)36-45-37-77(42-112-43-96,64-52(19-24-93(39-45)41-76)51-11-8-9-12-55(51)85-64)54-34-53-56(35-58(54)111-5)92(4)72-79(53)21-25-94-23-10-20-78(7-2,75(79,94)3)73(107)80(72,109)65(89-91-110)70(106)113-28-30-117-116-29-22-82-67(102)47(31-49-40-95(90-88-49)26-27-114-71-62(101)60(99)61(100)63(115-71)69(104)105)32-50(97)33-57(98)46-16-13-44(14-17-46)15-18-48-38-83-66-59(84-48)68(103)87-74(81)86-66;2-1-3/h8-14,16-17,20,34-35,38,40,43,45,47,60-63,65,71-73,85,89,91,99-101,107-110H,6-7,15,18-19,21-33,36-37,39,41-42H2,1-5H3,(H,82,102)(H,104,105)(H3,81,83,86,87,103);/t45-,47?,60+,61+,62?,63?,65-,71-,72-,73-,75+,76+,77+,78+,79+,80+;/m1./s1
• InChIKey: KMAIAHNFXVKPHD-LZHFOREQSA-N
• XLogP: 0.93
• TPSA: 534.41 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 35
• Rotatable Bonds: 34
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1700.92
LogP ≤ 5	0.93
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,4S,6R)-6-[2-[4-[(2R)-6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-2-[2-[2-[(2S)-2-[(1S,9R,10R,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-13-(formyloxymethyl)-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8,19-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-10-yl]-2-(2-hydroxyhydrazinyl)acetyl]oxyethyldisulfanyl]ethylcarbamoyl]-4,6-dioxohexyl]triazol-1-yl]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;carbon dioxide?

The IUPAC name of (3S,4S,6R)-6-[2-[4-[(2R)-6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-2-[2-[2-[(2S)-2-[(1S,9R,10R,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-13-(formyloxymethyl)-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8,19-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-10-yl]-2-(2-hydroxyhydrazinyl)acetyl]oxyethyldisulfanyl]ethylcarbamoyl]-4,6-dioxohexyl]triazol-1-yl]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;carbon dioxide (CID 159173804) is (3S,4S,6R)-6-[2-[4-[(2R)-6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-2-[2-[2-[(2S)-2-[(1S,9R,10R,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-13-(formyloxymethyl)-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8,19-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-10-yl]-2-(2-hydroxyhydrazinyl)acetyl]oxyethyldisulfanyl]ethylcarbamoyl]-4,6-dioxohexyl]triazol-1-yl]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;carbon dioxide.

What is the SMILES notation for (3S,4S,6R)-6-[2-[4-[(2R)-6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-2-[2-[2-[(2S)-2-[(1S,9R,10R,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-13-(formyloxymethyl)-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8,19-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-10-yl]-2-(2-hydroxyhydrazinyl)acetyl]oxyethyldisulfanyl]ethylcarbamoyl]-4,6-dioxohexyl]triazol-1-yl]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;carbon dioxide?

The canonical SMILES for (3S,4S,6R)-6-[2-[4-[(2R)-6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-2-[2-[2-[(2S)-2-[(1S,9R,10R,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-13-(formyloxymethyl)-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8,19-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-10-yl]-2-(2-hydroxyhydrazinyl)acetyl]oxyethyldisulfanyl]ethylcarbamoyl]-4,6-dioxohexyl]triazol-1-yl]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;carbon dioxide is CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](COC=O)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)([C@H](NNO)C(=O)OCCSSCCNC(=O)C(CC(=O)CC(=O)c5ccc(CCc6cnc7nc(N)[nH]c(=O)c7n6)cc5)Cc5cn(CCO[C@@H]6OC(C(=O)O)[C@@H](O)[C@H](O)C6O)nn5)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@]65C)C2)C1.O=C=O.

What is the InChIKey of (3S,4S,6R)-6-[2-[4-[(2R)-6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-2-[2-[2-[(2S)-2-[(1S,9R,10R,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-13-(formyloxymethyl)-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8,19-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-10-yl]-2-(2-hydroxyhydrazinyl)acetyl]oxyethyldisulfanyl]ethylcarbamoyl]-4,6-dioxohexyl]triazol-1-yl]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;carbon dioxide?

The InChIKey is KMAIAHNFXVKPHD-LZHFOREQSA-N. The full InChI is InChI=1S/C80H101N15O20S2.CO2/c1-6-76(108)36-45-37-77(42-112-43-96,64-52(19-24-93(39-45)41-76)51-11-8-9-12-55(51)85-64)54-34-53-56(35-58(54)111-5)92(4)72-79(53)21-25-94-23-10-20-78(7-2,75(79,94)3)73(107)80(72,109)65(89-91-110)70(106)113-28-30-117-116-29-22-82-67(102)47(31-49-40-95(90-88-49)26-27-114-71-62(101)60(99)61(100)63(115-71)69(104)105)32-50(97)33-57(98)46-16-13-44(14-17-46)15-18-48-38-83-66-59(84-48)68(103)87-74(81)86-66;2-1-3/h8-14,16-17,20,34-35,38,40,43,45,47,60-63,65,71-73,85,89,91,99-101,107-110H,6-7,15,18-19,21-33,36-37,39,41-42H2,1-5H3,(H,82,102)(H,104,105)(H3,81,83,86,87,103);/t45-,47?,60+,61+,62?,63?,65-,71-,72-,73-,75+,76+,77+,78+,79+,80+;/m1./s1.

What are the key properties of (3S,4S,6R)-6-[2-[4-[(2R)-6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-2-[2-[2-[(2S)-2-[(1S,9R,10R,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-13-(formyloxymethyl)-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8,19-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-10-yl]-2-(2-hydroxyhydrazinyl)acetyl]oxyethyldisulfanyl]ethylcarbamoyl]-4,6-dioxohexyl]triazol-1-yl]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;carbon dioxide?

(3S,4S,6R)-6-[2-[4-[(2R)-6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-2-[2-[2-[(2S)-2-[(1S,9R,10R,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-13-(formyloxymethyl)-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8,19-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-10-yl]-2-(2-hydroxyhydrazinyl)acetyl]oxyethyldisulfanyl]ethylcarbamoyl]-4,6-dioxohexyl]triazol-1-yl]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;carbon dioxide has a molecular weight of 1700.92 g/mol, XLogP of 0.93, 34 rotatable bonds, 14 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,6R)-6-[2-[4-[(2R)-6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-2-[2-[2-[(2S)-2-[(1S,9R,10R,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-13-(formyloxymethyl)-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8,19-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-10-yl]-2-(2-hydroxyhydrazinyl)acetyl]oxyethyldisulfanyl]ethylcarbamoyl]-4,6-dioxohexyl]triazol-1-yl]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;carbon dioxide is sourced from PubChem (CID 159173804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).