3-[13-[2-[2-[[3-[2-azido-2-[2-[2-hydroxy-2-[3-[1-[(2R,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-[2-[1-(methyldisulfanyl)ethyl]benzoyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]ethoxy]ethoxy]ethoxy]benzoyl]amino]ethylcarbamoyl]phenyl]-20-(3-sulfopropyl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,10,12,15,21-hexaen-6-yl]propane-1-sulfonic acid

C69H83N10O28P3S4 — CID 174003485

About 3-[13-[2-[2-[[3-[2-azido-2-[2-[2-hydroxy-2-[3-[1-[(2R,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-[2-[1-(methyldisulfanyl)ethyl]benzoyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]ethoxy]ethoxy]ethoxy]benzoyl]amino]ethylcarbamoyl]phenyl]-20-(3-sulfopropyl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,10,12,15,21-hexaen-6-yl]propane-1-sulfonic acid

3-[13-[2-[2-[[3-[2-azido-2-[2-[2-hydroxy-2-[3-[1-[(2R,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-[2-[1-(methyldisulfanyl)ethyl]benzoyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]ethoxy]ethoxy]ethoxy]benzoyl]amino]ethylcarbamoyl]phenyl]-20-(3-sulfopropyl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,10,12,15,21-hexaen-6-yl]propane-1-sulfonic acid (PubChem CID 174003485) has the molecular formula C69H83N10O28P3S4 and a molecular weight of 1721.65 g/mol. Its IUPAC name is 3-[13-[2-[2-[[3-[2-azido-2-[2-[2-hydroxy-2-[3-[1-[(2R,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-[2-[1-(methyldisulfanyl)ethyl]benzoyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]ethoxy]ethoxy]ethoxy]benzoyl]amino]ethylcarbamoyl]phenyl]-20-(3-sulfopropyl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,10,12,15,21-hexaen-6-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[13-[2-[2-[[3-[2-azido-2-[2-[2-hydroxy-2-[3-[1-[(2R,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-[2-[1-(methyldisulfanyl)ethyl]benzoyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]ethoxy]ethoxy]ethoxy]benzoyl]amino]ethylcarbamoyl]phenyl]-20-(3-sulfopropyl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,10,12,15,21-hexaen-6-yl]propane-1-sulfonic acid
• PubChem CID: 174003485
• Molecular Formula: C69H83N10O28P3S4
• Molecular Weight: 1721.65 g/mol
• Exact Mass: 1720.35
• IUPAC Name: 3-[13-[2-[2-[[3-[2-azido-2-[2-[2-hydroxy-2-[3-[1-[(2R,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-[2-[1-(methyldisulfanyl)ethyl]benzoyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]ethoxy]ethoxy]ethoxy]benzoyl]amino]ethylcarbamoyl]phenyl]-20-(3-sulfopropyl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,10,12,15,21-hexaen-6-yl]propane-1-sulfonic acid
• SMILES: CSSC(C)c1ccccc1C(=O)OC1C[C@H](n2cc(C#CCNC(O)COCCOC(COc3cccc(C(=O)NCCNC(=O)c4ccccc4C4=C5C=C6CCCN(CCCS(=O)(=O)O)C6C=C5Oc5cc6c(cc54)CCCN6CCCS(=O)(=O)O)c3)N=[N+]=[N-])c(=O)[nH]c2=O)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O
• InChI: InChI=1S/C69H83N10O28P3S4/c1-43(112-111-2)49-18-3-6-21-52(49)68(84)105-59-38-63(104-60(59)40-102-109(89,90)107-110(91,92)106-108(86,87)88)79-39-47(66(82)74-69(79)85)14-8-22-71-61(80)41-99-29-30-100-62(75-76-70)42-101-48-17-7-13-46(33-48)65(81)72-23-24-73-67(83)51-20-5-4-19-50(51)64-53-34-44-15-9-25-77(27-11-31-113(93,94)95)55(44)36-57(53)103-58-37-56-45(35-54(58)64)16-10-26-78(56)28-12-32-114(96,97)98/h3-7,13,17-21,33-37,39,43,55,59-63,71,80H,9-12,15-16,22-32,38,40-42H2,1-2H3,(H,72,81)(H,73,83)(H,89,90)(H,91,92)(H,74,82,85)(H2,86,87,88)(H,93,94,95)(H,96,97,98)/t43?,55?,59?,60-,61?,62?,63-/m1/s1
• InChIKey: LALRFSDDIRLOOC-LIELBKAQSA-N
• XLogP: 6.42
• TPSA: 541.57 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 29
• Rotatable Bonds: 39
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1721.65
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[13-[2-[2-[[3-[2-azido-2-[2-[2-hydroxy-2-[3-[1-[(2R,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-[2-[1-(methyldisulfanyl)ethyl]benzoyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]ethoxy]ethoxy]ethoxy]benzoyl]amino]ethylcarbamoyl]phenyl]-20-(3-sulfopropyl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,10,12,15,21-hexaen-6-yl]propane-1-sulfonic acid?

The IUPAC name of 3-[13-[2-[2-[[3-[2-azido-2-[2-[2-hydroxy-2-[3-[1-[(2R,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-[2-[1-(methyldisulfanyl)ethyl]benzoyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]ethoxy]ethoxy]ethoxy]benzoyl]amino]ethylcarbamoyl]phenyl]-20-(3-sulfopropyl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,10,12,15,21-hexaen-6-yl]propane-1-sulfonic acid (CID 174003485) is 3-[13-[2-[2-[[3-[2-azido-2-[2-[2-hydroxy-2-[3-[1-[(2R,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-[2-[1-(methyldisulfanyl)ethyl]benzoyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]ethoxy]ethoxy]ethoxy]benzoyl]amino]ethylcarbamoyl]phenyl]-20-(3-sulfopropyl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,10,12,15,21-hexaen-6-yl]propane-1-sulfonic acid.

What is the SMILES notation for 3-[13-[2-[2-[[3-[2-azido-2-[2-[2-hydroxy-2-[3-[1-[(2R,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-[2-[1-(methyldisulfanyl)ethyl]benzoyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]ethoxy]ethoxy]ethoxy]benzoyl]amino]ethylcarbamoyl]phenyl]-20-(3-sulfopropyl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,10,12,15,21-hexaen-6-yl]propane-1-sulfonic acid?

The canonical SMILES for 3-[13-[2-[2-[[3-[2-azido-2-[2-[2-hydroxy-2-[3-[1-[(2R,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-[2-[1-(methyldisulfanyl)ethyl]benzoyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]ethoxy]ethoxy]ethoxy]benzoyl]amino]ethylcarbamoyl]phenyl]-20-(3-sulfopropyl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,10,12,15,21-hexaen-6-yl]propane-1-sulfonic acid is CSSC(C)c1ccccc1C(=O)OC1C[C@H](n2cc(C#CCNC(O)COCCOC(COc3cccc(C(=O)NCCNC(=O)c4ccccc4C4=C5C=C6CCCN(CCCS(=O)(=O)O)C6C=C5Oc5cc6c(cc54)CCCN6CCCS(=O)(=O)O)c3)N=[N+]=[N-])c(=O)[nH]c2=O)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O.

What is the InChIKey of 3-[13-[2-[2-[[3-[2-azido-2-[2-[2-hydroxy-2-[3-[1-[(2R,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-[2-[1-(methyldisulfanyl)ethyl]benzoyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]ethoxy]ethoxy]ethoxy]benzoyl]amino]ethylcarbamoyl]phenyl]-20-(3-sulfopropyl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,10,12,15,21-hexaen-6-yl]propane-1-sulfonic acid?

The InChIKey is LALRFSDDIRLOOC-LIELBKAQSA-N. The full InChI is InChI=1S/C69H83N10O28P3S4/c1-43(112-111-2)49-18-3-6-21-52(49)68(84)105-59-38-63(104-60(59)40-102-109(89,90)107-110(91,92)106-108(86,87)88)79-39-47(66(82)74-69(79)85)14-8-22-71-61(80)41-99-29-30-100-62(75-76-70)42-101-48-17-7-13-46(33-48)65(81)72-23-24-73-67(83)51-20-5-4-19-50(51)64-53-34-44-15-9-25-77(27-11-31-113(93,94)95)55(44)36-57(53)103-58-37-56-45(35-54(58)64)16-10-26-78(56)28-12-32-114(96,97)98/h3-7,13,17-21,33-37,39,43,55,59-63,71,80H,9-12,15-16,22-32,38,40-42H2,1-2H3,(H,72,81)(H,73,83)(H,89,90)(H,91,92)(H,74,82,85)(H2,86,87,88)(H,93,94,95)(H,96,97,98)/t43?,55?,59?,60-,61?,62?,63-/m1/s1.

What are the key properties of 3-[13-[2-[2-[[3-[2-azido-2-[2-[2-hydroxy-2-[3-[1-[(2R,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-[2-[1-(methyldisulfanyl)ethyl]benzoyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]ethoxy]ethoxy]ethoxy]benzoyl]amino]ethylcarbamoyl]phenyl]-20-(3-sulfopropyl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,10,12,15,21-hexaen-6-yl]propane-1-sulfonic acid?

3-[13-[2-[2-[[3-[2-azido-2-[2-[2-hydroxy-2-[3-[1-[(2R,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-[2-[1-(methyldisulfanyl)ethyl]benzoyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]ethoxy]ethoxy]ethoxy]benzoyl]amino]ethylcarbamoyl]phenyl]-20-(3-sulfopropyl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,10,12,15,21-hexaen-6-yl]propane-1-sulfonic acid has a molecular weight of 1721.65 g/mol, XLogP of 6.42, 39 rotatable bonds, 11 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[13-[2-[2-[[3-[2-azido-2-[2-[2-hydroxy-2-[3-[1-[(2R,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-[2-[1-(methyldisulfanyl)ethyl]benzoyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]ethoxy]ethoxy]ethoxy]benzoyl]amino]ethylcarbamoyl]phenyl]-20-(3-sulfopropyl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,10,12,15,21-hexaen-6-yl]propane-1-sulfonic acid is sourced from PubChem (CID 174003485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).