13-[4-[[4-[2-[4-[1-[(2R,5S)-5-[[hydroperoxy-diphospho-(trioxidanyl)-λ5-phosphanyl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]but-2-ynoxy]ethylcarbamoyl]phenyl]methylcarbamoyl]phenyl]-23-[(4-sulfophenyl)methyl]-7-(trioxidanylsulfanyl)-18-oxa-13-aza-23-azoniaoctacyclo[15.15.0.02,11.04,9.012,16.019,31.020,24.025,30]dotriaconta-1(17),2(11),3,5,7,9,12(16),19,23,25(30),26,28,31-tridecaene-27-sulfonic acid;molecular hydrogen

C66H60N6O26P3S3+ — CID 159249135

About 13-[4-[[4-[2-[4-[1-[(2R,5S)-5-[[hydroperoxy-diphospho-(trioxidanyl)-λ5-phosphanyl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]but-2-ynoxy]ethylcarbamoyl]phenyl]methylcarbamoyl]phenyl]-23-[(4-sulfophenyl)methyl]-7-(trioxidanylsulfanyl)-18-oxa-13-aza-23-azoniaoctacyclo[15.15.0.02,11.04,9.012,16.019,31.020,24.025,30]dotriaconta-1(17),2(11),3,5,7,9,12(16),19,23,25(30),26,28,31-tridecaene-27-sulfonic acid;molecular hydrogen

13-[4-[[4-[2-[4-[1-[(2R,5S)-5-[[hydroperoxy-diphospho-(trioxidanyl)-λ5-phosphanyl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]but-2-ynoxy]ethylcarbamoyl]phenyl]methylcarbamoyl]phenyl]-23-[(4-sulfophenyl)methyl]-7-(trioxidanylsulfanyl)-18-oxa-13-aza-23-azoniaoctacyclo[15.15.0.02,11.04,9.012,16.019,31.020,24.025,30]dotriaconta-1(17),2(11),3,5,7,9,12(16),19,23,25(30),26,28,31-tridecaene-27-sulfonic acid;molecular hydrogen (PubChem CID 159249135) has the molecular formula C66H60N6O26P3S3+ and a molecular weight of 1542.34 g/mol. Its IUPAC name is 13-[4-[[4-[2-[4-[1-[(2R,5S)-5-[[hydroperoxy-diphospho-(trioxidanyl)-λ5-phosphanyl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]but-2-ynoxy]ethylcarbamoyl]phenyl]methylcarbamoyl]phenyl]-23-[(4-sulfophenyl)methyl]-7-(trioxidanylsulfanyl)-18-oxa-13-aza-23-azoniaoctacyclo[15.15.0.02,11.04,9.012,16.019,31.020,24.025,30]dotriaconta-1(17),2(11),3,5,7,9,12(16),19,23,25(30),26,28,31-tridecaene-27-sulfonic acid;molecular hydrogen.

Molecular Properties

• Compound Name: 13-[4-[[4-[2-[4-[1-[(2R,5S)-5-[[hydroperoxy-diphospho-(trioxidanyl)-λ5-phosphanyl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]but-2-ynoxy]ethylcarbamoyl]phenyl]methylcarbamoyl]phenyl]-23-[(4-sulfophenyl)methyl]-7-(trioxidanylsulfanyl)-18-oxa-13-aza-23-azoniaoctacyclo[15.15.0.02,11.04,9.012,16.019,31.020,24.025,30]dotriaconta-1(17),2(11),3,5,7,9,12(16),19,23,25(30),26,28,31-tridecaene-27-sulfonic acid;molecular hydrogen
• PubChem CID: 159249135
• Molecular Formula: C66H60N6O26P3S3+
• Molecular Weight: 1542.34 g/mol
• Exact Mass: 1541.19
• IUPAC Name: 13-[4-[[4-[2-[4-[1-[(2R,5S)-5-[[hydroperoxy-diphospho-(trioxidanyl)-λ5-phosphanyl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]but-2-ynoxy]ethylcarbamoyl]phenyl]methylcarbamoyl]phenyl]-23-[(4-sulfophenyl)methyl]-7-(trioxidanylsulfanyl)-18-oxa-13-aza-23-azoniaoctacyclo[15.15.0.02,11.04,9.012,16.019,31.020,24.025,30]dotriaconta-1(17),2(11),3,5,7,9,12(16),19,23,25(30),26,28,31-tridecaene-27-sulfonic acid;molecular hydrogen
• SMILES: O=C(NCCOCC#CCc1cn([C@H]2CC[C@@H](COP(OO)(OOO)(P(=O)=O)P(=O)=O)O2)c(=O)[nH]c1=O)c1ccc(CNC(=O)c2ccc(N3CCc4c5c(c6cc7ccc(SOOO)cc7cc6c43)C=c3c(c4c(c6cc(S(=O)(=O)O)ccc36)=[N+](Cc3ccc(S(=O)(=O)O)cc3)CC4)O5)cc2)cc1.[H][H]
• InChI: InChI=1S/C66H57N6O26P3S3.H2/c73-63(67-24-28-90-27-2-1-3-43-36-72(66(76)69-65(43)75)58-21-15-46(92-58)37-91-101(96-79,97-94-77,99(80)81)100(82)83)40-8-4-38(5-9-40)34-68-64(74)41-10-13-45(14-11-41)71-26-23-52-60(71)54-31-44-29-47(102-98-95-78)16-12-42(44)30-53(54)57-33-56-50-20-19-49(104(87,88)89)32-55(50)59-51(61(56)93-62(52)57)22-25-70(59)35-39-6-17-48(18-7-39)103(84,85)86;/h4-14,16-20,29-33,36,46,58H,3,15,21-28,34-35,37H2,(H7-,67,68,69,73,74,75,76,77,78,79,84,85,86,87,88,89);1H/p+1/t46-,58+;/m0./s1
• InChIKey: KVBJDMLYHMDCGT-COIWEUFBSA-O
• XLogP: 9.04
• TPSA: 440.09 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 27
• Rotatable Bonds: 26
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1542.34
LogP ≤ 5	9.04
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 13-[4-[[4-[2-[4-[1-[(2R,5S)-5-[[hydroperoxy-diphospho-(trioxidanyl)-λ5-phosphanyl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]but-2-ynoxy]ethylcarbamoyl]phenyl]methylcarbamoyl]phenyl]-23-[(4-sulfophenyl)methyl]-7-(trioxidanylsulfanyl)-18-oxa-13-aza-23-azoniaoctacyclo[15.15.0.02,11.04,9.012,16.019,31.020,24.025,30]dotriaconta-1(17),2(11),3,5,7,9,12(16),19,23,25(30),26,28,31-tridecaene-27-sulfonic acid;molecular hydrogen?

The IUPAC name of 13-[4-[[4-[2-[4-[1-[(2R,5S)-5-[[hydroperoxy-diphospho-(trioxidanyl)-λ5-phosphanyl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]but-2-ynoxy]ethylcarbamoyl]phenyl]methylcarbamoyl]phenyl]-23-[(4-sulfophenyl)methyl]-7-(trioxidanylsulfanyl)-18-oxa-13-aza-23-azoniaoctacyclo[15.15.0.02,11.04,9.012,16.019,31.020,24.025,30]dotriaconta-1(17),2(11),3,5,7,9,12(16),19,23,25(30),26,28,31-tridecaene-27-sulfonic acid;molecular hydrogen (CID 159249135) is 13-[4-[[4-[2-[4-[1-[(2R,5S)-5-[[hydroperoxy-diphospho-(trioxidanyl)-λ5-phosphanyl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]but-2-ynoxy]ethylcarbamoyl]phenyl]methylcarbamoyl]phenyl]-23-[(4-sulfophenyl)methyl]-7-(trioxidanylsulfanyl)-18-oxa-13-aza-23-azoniaoctacyclo[15.15.0.02,11.04,9.012,16.019,31.020,24.025,30]dotriaconta-1(17),2(11),3,5,7,9,12(16),19,23,25(30),26,28,31-tridecaene-27-sulfonic acid;molecular hydrogen.

What is the SMILES notation for 13-[4-[[4-[2-[4-[1-[(2R,5S)-5-[[hydroperoxy-diphospho-(trioxidanyl)-λ5-phosphanyl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]but-2-ynoxy]ethylcarbamoyl]phenyl]methylcarbamoyl]phenyl]-23-[(4-sulfophenyl)methyl]-7-(trioxidanylsulfanyl)-18-oxa-13-aza-23-azoniaoctacyclo[15.15.0.02,11.04,9.012,16.019,31.020,24.025,30]dotriaconta-1(17),2(11),3,5,7,9,12(16),19,23,25(30),26,28,31-tridecaene-27-sulfonic acid;molecular hydrogen?

The canonical SMILES for 13-[4-[[4-[2-[4-[1-[(2R,5S)-5-[[hydroperoxy-diphospho-(trioxidanyl)-λ5-phosphanyl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]but-2-ynoxy]ethylcarbamoyl]phenyl]methylcarbamoyl]phenyl]-23-[(4-sulfophenyl)methyl]-7-(trioxidanylsulfanyl)-18-oxa-13-aza-23-azoniaoctacyclo[15.15.0.02,11.04,9.012,16.019,31.020,24.025,30]dotriaconta-1(17),2(11),3,5,7,9,12(16),19,23,25(30),26,28,31-tridecaene-27-sulfonic acid;molecular hydrogen is O=C(NCCOCC#CCc1cn([C@H]2CC[C@@H](COP(OO)(OOO)(P(=O)=O)P(=O)=O)O2)c(=O)[nH]c1=O)c1ccc(CNC(=O)c2ccc(N3CCc4c5c(c6cc7ccc(SOOO)cc7cc6c43)C=c3c(c4c(c6cc(S(=O)(=O)O)ccc36)=[N+](Cc3ccc(S(=O)(=O)O)cc3)CC4)O5)cc2)cc1.[H][H].

What is the InChIKey of 13-[4-[[4-[2-[4-[1-[(2R,5S)-5-[[hydroperoxy-diphospho-(trioxidanyl)-λ5-phosphanyl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]but-2-ynoxy]ethylcarbamoyl]phenyl]methylcarbamoyl]phenyl]-23-[(4-sulfophenyl)methyl]-7-(trioxidanylsulfanyl)-18-oxa-13-aza-23-azoniaoctacyclo[15.15.0.02,11.04,9.012,16.019,31.020,24.025,30]dotriaconta-1(17),2(11),3,5,7,9,12(16),19,23,25(30),26,28,31-tridecaene-27-sulfonic acid;molecular hydrogen?

The InChIKey is KVBJDMLYHMDCGT-COIWEUFBSA-O. The full InChI is InChI=1S/C66H57N6O26P3S3.H2/c73-63(67-24-28-90-27-2-1-3-43-36-72(66(76)69-65(43)75)58-21-15-46(92-58)37-91-101(96-79,97-94-77,99(80)81)100(82)83)40-8-4-38(5-9-40)34-68-64(74)41-10-13-45(14-11-41)71-26-23-52-60(71)54-31-44-29-47(102-98-95-78)16-12-42(44)30-53(54)57-33-56-50-20-19-49(104(87,88)89)32-55(50)59-51(61(56)93-62(52)57)22-25-70(59)35-39-6-17-48(18-7-39)103(84,85)86;/h4-14,16-20,29-33,36,46,58H,3,15,21-28,34-35,37H2,(H7-,67,68,69,73,74,75,76,77,78,79,84,85,86,87,88,89);1H/p+1/t46-,58+;/m0./s1.

What are the key properties of 13-[4-[[4-[2-[4-[1-[(2R,5S)-5-[[hydroperoxy-diphospho-(trioxidanyl)-λ5-phosphanyl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]but-2-ynoxy]ethylcarbamoyl]phenyl]methylcarbamoyl]phenyl]-23-[(4-sulfophenyl)methyl]-7-(trioxidanylsulfanyl)-18-oxa-13-aza-23-azoniaoctacyclo[15.15.0.02,11.04,9.012,16.019,31.020,24.025,30]dotriaconta-1(17),2(11),3,5,7,9,12(16),19,23,25(30),26,28,31-tridecaene-27-sulfonic acid;molecular hydrogen?

13-[4-[[4-[2-[4-[1-[(2R,5S)-5-[[hydroperoxy-diphospho-(trioxidanyl)-λ5-phosphanyl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]but-2-ynoxy]ethylcarbamoyl]phenyl]methylcarbamoyl]phenyl]-23-[(4-sulfophenyl)methyl]-7-(trioxidanylsulfanyl)-18-oxa-13-aza-23-azoniaoctacyclo[15.15.0.02,11.04,9.012,16.019,31.020,24.025,30]dotriaconta-1(17),2(11),3,5,7,9,12(16),19,23,25(30),26,28,31-tridecaene-27-sulfonic acid;molecular hydrogen has a molecular weight of 1542.34 g/mol, XLogP of 9.04, 26 rotatable bonds, 8 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 13-[4-[[4-[2-[4-[1-[(2R,5S)-5-[[hydroperoxy-diphospho-(trioxidanyl)-λ5-phosphanyl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]but-2-ynoxy]ethylcarbamoyl]phenyl]methylcarbamoyl]phenyl]-23-[(4-sulfophenyl)methyl]-7-(trioxidanylsulfanyl)-18-oxa-13-aza-23-azoniaoctacyclo[15.15.0.02,11.04,9.012,16.019,31.020,24.025,30]dotriaconta-1(17),2(11),3,5,7,9,12(16),19,23,25(30),26,28,31-tridecaene-27-sulfonic acid;molecular hydrogen is sourced from PubChem (CID 159249135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).