[[(2S,5R)-5-[5-[4-[2-[[4-[3-[3-[4-[[[4-(aminomethyl)benzoyl]amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]-4-carboxyphenyl]-3-oxopropyl]benzoyl]amino]ethoxy]but-2-ynyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroperoxy-phospho-(trioxidanyl)-λ5-phosphanyl]-oxido-oxophosphanium;[9-[2-carboxy-5-[[4-[[9-[2-carboxy-5-[3-[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]propanoyl]phenyl]-3-hydroxy-6-methylidenexanthen-4-yl]methylcarbamoyl]phenyl]methylamino]-3,6-dichlorophenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;molecular hydrogen

C133H125Cl2N12O46P6+ — CID 159387595

About [[(2S,5R)-5-[5-[4-[2-[[4-[3-[3-[4-[[[4-(aminomethyl)benzoyl]amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]-4-carboxyphenyl]-3-oxopropyl]benzoyl]amino]ethoxy]but-2-ynyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroperoxy-phospho-(trioxidanyl)-λ5-phosphanyl]-oxido-oxophosphanium;[9-[2-carboxy-5-[[4-[[9-[2-carboxy-5-[3-[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]propanoyl]phenyl]-3-hydroxy-6-methylidenexanthen-4-yl]methylcarbamoyl]phenyl]methylamino]-3,6-dichlorophenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;molecular hydrogen

[[(2S,5R)-5-[5-[4-[2-[[4-[3-[3-[4-[[[4-(aminomethyl)benzoyl]amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]-4-carboxyphenyl]-3-oxopropyl]benzoyl]amino]ethoxy]but-2-ynyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroperoxy-phospho-(trioxidanyl)-λ5-phosphanyl]-oxido-oxophosphanium;[9-[2-carboxy-5-[[4-[[9-[2-carboxy-5-[3-[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]propanoyl]phenyl]-3-hydroxy-6-methylidenexanthen-4-yl]methylcarbamoyl]phenyl]methylamino]-3,6-dichlorophenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;molecular hydrogen (PubChem CID 159387595) has the molecular formula C133H125Cl2N12O46P6+ and a molecular weight of 2884.25 g/mol. Its IUPAC name is [[(2S,5R)-5-[5-[4-[2-[[4-[3-[3-[4-[[[4-(aminomethyl)benzoyl]amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]-4-carboxyphenyl]-3-oxopropyl]benzoyl]amino]ethoxy]but-2-ynyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroperoxy-phospho-(trioxidanyl)-λ5-phosphanyl]-oxido-oxophosphanium;[9-[2-carboxy-5-[[4-[[9-[2-carboxy-5-[3-[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]propanoyl]phenyl]-3-hydroxy-6-methylidenexanthen-4-yl]methylcarbamoyl]phenyl]methylamino]-3,6-dichlorophenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;molecular hydrogen.

Molecular Properties

• Compound Name: [[(2S,5R)-5-[5-[4-[2-[[4-[3-[3-[4-[[[4-(aminomethyl)benzoyl]amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]-4-carboxyphenyl]-3-oxopropyl]benzoyl]amino]ethoxy]but-2-ynyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroperoxy-phospho-(trioxidanyl)-λ5-phosphanyl]-oxido-oxophosphanium;[9-[2-carboxy-5-[[4-[[9-[2-carboxy-5-[3-[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]propanoyl]phenyl]-3-hydroxy-6-methylidenexanthen-4-yl]methylcarbamoyl]phenyl]methylamino]-3,6-dichlorophenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;molecular hydrogen
• PubChem CID: 159387595
• Molecular Formula: C133H125Cl2N12O46P6+
• Molecular Weight: 2884.25 g/mol
• Exact Mass: 2881.56
• IUPAC Name: [[(2S,5R)-5-[5-[4-[2-[[4-[3-[3-[4-[[[4-(aminomethyl)benzoyl]amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]-4-carboxyphenyl]-3-oxopropyl]benzoyl]amino]ethoxy]but-2-ynyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroperoxy-phospho-(trioxidanyl)-λ5-phosphanyl]-oxido-oxophosphanium;[9-[2-carboxy-5-[[4-[[9-[2-carboxy-5-[3-[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]propanoyl]phenyl]-3-hydroxy-6-methylidenexanthen-4-yl]methylcarbamoyl]phenyl]methylamino]-3,6-dichlorophenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;molecular hydrogen
• SMILES: C=c1ccc2c(c1)Oc1c(ccc(O)c1CNC(=O)c1ccc(CNc3cc(Cl)c(C(=O)O)c(-c4c5ccc(=[N+](C)C)cc-5oc5cc(N(C)C)ccc45)c3Cl)cc1)C=2c1cc(C(=O)CCc2ccc(C(=O)NCCOCC#CCc3cn([C@H]4CC[C@@H](COP(OO)(OOO)(P(=O)=O)P(=O)=O)O4)c(=O)[nH]c3=O)cc2)ccc1C(=O)O.NCc1ccc(C(=O)NCc2c(O)ccc3c(-c4cc(C(=O)CCc5ccc(C(=O)NCCOCC#CCc6cn([C@H]7CC[C@@H](COP(OO)(OOO)([P+](=O)[O-])[P+](=O)[O-])O7)c(=O)[nH]c6=O)cc5)ccc4C(=O)O)c4ccc(=O)cc-4oc23)cc1.[H][H].[H][H]
• InChI: InChI=1S/C79H70Cl2N7O24P3.C54H50N5O22P3.2H2/c1-43-9-23-54-64(34-43)109-73-57(27-29-63(90)59(73)40-84-75(92)47-17-12-45(13-18-47)39-83-61-38-60(80)70(78(96)97)71(72(61)81)69-55-25-20-50(86(2)3)36-65(55)108-66-37-51(87(4)5)21-26-56(66)69)68(54)58-35-48(19-24-53(58)77(94)95)62(89)28-14-44-10-15-46(16-11-44)74(91)82-31-33-105-32-7-6-8-49-41-88(79(98)85-76(49)93)67-30-22-52(107-67)42-106-115(111-100,112-110-99,113(101)102)114(103)104;55-27-32-6-11-34(12-7-32)51(64)57-28-43-45(62)20-18-41-48(40-17-14-37(60)26-46(40)78-49(41)43)42-25-35(13-16-39(42)53(66)67)44(61)19-8-31-4-9-33(10-5-31)50(63)56-22-24-75-23-2-1-3-36-29-59(54(68)58-52(36)65)47-21-15-38(77-47)30-76-84(80-70,81-79-69,82(71)72)83(73)74;;/h9-13,15-21,23-27,29,34-38,41,52,67,83H,1,8,14,22,28,30-33,39-40,42H2,2-5H3,(H7-,82,84,85,90,91,92,93,94,95,96,97,98,99,100);4-7,9-14,16-18,20,25-26,29,38,47,62,69-70H,3,8,15,19,21-24,27-28,30,55H2,(H,56,63)(H,57,64)(H,66,67)(H,58,65,68);2*1H/p+1/t52-,67+;38-,47+;;/m00../s1
• InChIKey: LLRUIXQFYIQXGH-SKUPHBMJSA-O
• XLogP: 17.20
• TPSA: 849.72 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 48
• Rotatable Bonds: 55
• Heavy Atoms: 199
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2884.25
LogP ≤ 5	17.20
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	48

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'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'}

Frequently Asked Questions

What is the IUPAC name of [[(2S,5R)-5-[5-[4-[2-[[4-[3-[3-[4-[[[4-(aminomethyl)benzoyl]amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]-4-carboxyphenyl]-3-oxopropyl]benzoyl]amino]ethoxy]but-2-ynyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroperoxy-phospho-(trioxidanyl)-λ5-phosphanyl]-oxido-oxophosphanium;[9-[2-carboxy-5-[[4-[[9-[2-carboxy-5-[3-[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]propanoyl]phenyl]-3-hydroxy-6-methylidenexanthen-4-yl]methylcarbamoyl]phenyl]methylamino]-3,6-dichlorophenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;molecular hydrogen?

The IUPAC name of [[(2S,5R)-5-[5-[4-[2-[[4-[3-[3-[4-[[[4-(aminomethyl)benzoyl]amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]-4-carboxyphenyl]-3-oxopropyl]benzoyl]amino]ethoxy]but-2-ynyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroperoxy-phospho-(trioxidanyl)-λ5-phosphanyl]-oxido-oxophosphanium;[9-[2-carboxy-5-[[4-[[9-[2-carboxy-5-[3-[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]propanoyl]phenyl]-3-hydroxy-6-methylidenexanthen-4-yl]methylcarbamoyl]phenyl]methylamino]-3,6-dichlorophenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;molecular hydrogen (CID 159387595) is [[(2S,5R)-5-[5-[4-[2-[[4-[3-[3-[4-[[[4-(aminomethyl)benzoyl]amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]-4-carboxyphenyl]-3-oxopropyl]benzoyl]amino]ethoxy]but-2-ynyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroperoxy-phospho-(trioxidanyl)-λ5-phosphanyl]-oxido-oxophosphanium;[9-[2-carboxy-5-[[4-[[9-[2-carboxy-5-[3-[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]propanoyl]phenyl]-3-hydroxy-6-methylidenexanthen-4-yl]methylcarbamoyl]phenyl]methylamino]-3,6-dichlorophenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;molecular hydrogen.

What is the SMILES notation for [[(2S,5R)-5-[5-[4-[2-[[4-[3-[3-[4-[[[4-(aminomethyl)benzoyl]amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]-4-carboxyphenyl]-3-oxopropyl]benzoyl]amino]ethoxy]but-2-ynyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroperoxy-phospho-(trioxidanyl)-λ5-phosphanyl]-oxido-oxophosphanium;[9-[2-carboxy-5-[[4-[[9-[2-carboxy-5-[3-[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]propanoyl]phenyl]-3-hydroxy-6-methylidenexanthen-4-yl]methylcarbamoyl]phenyl]methylamino]-3,6-dichlorophenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;molecular hydrogen?

The canonical SMILES for [[(2S,5R)-5-[5-[4-[2-[[4-[3-[3-[4-[[[4-(aminomethyl)benzoyl]amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]-4-carboxyphenyl]-3-oxopropyl]benzoyl]amino]ethoxy]but-2-ynyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroperoxy-phospho-(trioxidanyl)-λ5-phosphanyl]-oxido-oxophosphanium;[9-[2-carboxy-5-[[4-[[9-[2-carboxy-5-[3-[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]propanoyl]phenyl]-3-hydroxy-6-methylidenexanthen-4-yl]methylcarbamoyl]phenyl]methylamino]-3,6-dichlorophenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;molecular hydrogen is C=c1ccc2c(c1)Oc1c(ccc(O)c1CNC(=O)c1ccc(CNc3cc(Cl)c(C(=O)O)c(-c4c5ccc(=[N+](C)C)cc-5oc5cc(N(C)C)ccc45)c3Cl)cc1)C=2c1cc(C(=O)CCc2ccc(C(=O)NCCOCC#CCc3cn([C@H]4CC[C@@H](COP(OO)(OOO)(P(=O)=O)P(=O)=O)O4)c(=O)[nH]c3=O)cc2)ccc1C(=O)O.NCc1ccc(C(=O)NCc2c(O)ccc3c(-c4cc(C(=O)CCc5ccc(C(=O)NCCOCC#CCc6cn([C@H]7CC[C@@H](COP(OO)(OOO)([P+](=O)[O-])[P+](=O)[O-])O7)c(=O)[nH]c6=O)cc5)ccc4C(=O)O)c4ccc(=O)cc-4oc23)cc1.[H][H].[H][H].

What is the InChIKey of [[(2S,5R)-5-[5-[4-[2-[[4-[3-[3-[4-[[[4-(aminomethyl)benzoyl]amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]-4-carboxyphenyl]-3-oxopropyl]benzoyl]amino]ethoxy]but-2-ynyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroperoxy-phospho-(trioxidanyl)-λ5-phosphanyl]-oxido-oxophosphanium;[9-[2-carboxy-5-[[4-[[9-[2-carboxy-5-[3-[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]propanoyl]phenyl]-3-hydroxy-6-methylidenexanthen-4-yl]methylcarbamoyl]phenyl]methylamino]-3,6-dichlorophenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;molecular hydrogen?

The InChIKey is LLRUIXQFYIQXGH-SKUPHBMJSA-O. The full InChI is InChI=1S/C79H70Cl2N7O24P3.C54H50N5O22P3.2H2/c1-43-9-23-54-64(34-43)109-73-57(27-29-63(90)59(73)40-84-75(92)47-17-12-45(13-18-47)39-83-61-38-60(80)70(78(96)97)71(72(61)81)69-55-25-20-50(86(2)3)36-65(55)108-66-37-51(87(4)5)21-26-56(66)69)68(54)58-35-48(19-24-53(58)77(94)95)62(89)28-14-44-10-15-46(16-11-44)74(91)82-31-33-105-32-7-6-8-49-41-88(79(98)85-76(49)93)67-30-22-52(107-67)42-106-115(111-100,112-110-99,113(101)102)114(103)104;55-27-32-6-11-34(12-7-32)51(64)57-28-43-45(62)20-18-41-48(40-17-14-37(60)26-46(40)78-49(41)43)42-25-35(13-16-39(42)53(66)67)44(61)19-8-31-4-9-33(10-5-31)50(63)56-22-24-75-23-2-1-3-36-29-59(54(68)58-52(36)65)47-21-15-38(77-47)30-76-84(80-70,81-79-69,82(71)72)83(73)74;;/h9-13,15-21,23-27,29,34-38,41,52,67,83H,1,8,14,22,28,30-33,39-40,42H2,2-5H3,(H7-,82,84,85,90,91,92,93,94,95,96,97,98,99,100);4-7,9-14,16-18,20,25-26,29,38,47,62,69-70H,3,8,15,19,21-24,27-28,30,55H2,(H,56,63)(H,57,64)(H,66,67)(H,58,65,68);2*1H/p+1/t52-,67+;38-,47+;;/m00../s1.

What are the key properties of [[(2S,5R)-5-[5-[4-[2-[[4-[3-[3-[4-[[[4-(aminomethyl)benzoyl]amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]-4-carboxyphenyl]-3-oxopropyl]benzoyl]amino]ethoxy]but-2-ynyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroperoxy-phospho-(trioxidanyl)-λ5-phosphanyl]-oxido-oxophosphanium;[9-[2-carboxy-5-[[4-[[9-[2-carboxy-5-[3-[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]propanoyl]phenyl]-3-hydroxy-6-methylidenexanthen-4-yl]methylcarbamoyl]phenyl]methylamino]-3,6-dichlorophenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;molecular hydrogen?

[[(2S,5R)-5-[5-[4-[2-[[4-[3-[3-[4-[[[4-(aminomethyl)benzoyl]amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]-4-carboxyphenyl]-3-oxopropyl]benzoyl]amino]ethoxy]but-2-ynyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroperoxy-phospho-(trioxidanyl)-λ5-phosphanyl]-oxido-oxophosphanium;[9-[2-carboxy-5-[[4-[[9-[2-carboxy-5-[3-[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]propanoyl]phenyl]-3-hydroxy-6-methylidenexanthen-4-yl]methylcarbamoyl]phenyl]methylamino]-3,6-dichlorophenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;molecular hydrogen has a molecular weight of 2884.25 g/mol, XLogP of 17.20, 55 rotatable bonds, 17 hydrogen bond donors, and 48 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2S,5R)-5-[5-[4-[2-[[4-[3-[3-[4-[[[4-(aminomethyl)benzoyl]amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]-4-carboxyphenyl]-3-oxopropyl]benzoyl]amino]ethoxy]but-2-ynyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroperoxy-phospho-(trioxidanyl)-λ5-phosphanyl]-oxido-oxophosphanium;[9-[2-carboxy-5-[[4-[[9-[2-carboxy-5-[3-[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]propanoyl]phenyl]-3-hydroxy-6-methylidenexanthen-4-yl]methylcarbamoyl]phenyl]methylamino]-3,6-dichlorophenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;molecular hydrogen is sourced from PubChem (CID 159387595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).