[9-[2-[4-[3-[6-[[4-(acetamidomethyl)phenyl]methoxy]-2-aminopurin-9-yl]propylcarbamoyl]piperidin-1-yl]sulfonylphenyl]-6-[N-methyl-4-(trioxidanylsulfanyl)anilino]xanthen-3-ylidene]-methyl-(4-sulfophenyl)azanium

C57H57N10O12S3+ — CID 58989143

IUPAC[9-[2-[4-[3-[6-[[4-(acetamidomethyl)phenyl]methoxy]-2-aminopurin-9-yl]propylcarbamoyl]piperidin-1-yl]sulfonylphenyl]-6-[N-methyl-4-(trioxidanylsulfanyl)anilino]xanthen-3-ylidene]-methyl-(4-sulfophenyl)azanium
SMILESCC(=O)NCc1ccc(COc2nc(N)nc3c2ncn3CCCNC(=O)C2CCN(S(=O)(=O)c3ccccc3-c3c4cc/c(=[N+](/C)c5ccc(S(=O)(=O)O)cc5)cc-4oc4cc(N(C)c5ccc(SOOO)cc5)ccc34)CC2)cc1
InChIInChI=1S/C57H56N10O12S3/c1-36(68)60-33-37-9-11-38(12-10-37)34-76-56-53-54(62-57(58)63-56)66(35-61-53)28-6-27-59-55(69)39-25-29-67(30-26-39)81(71,72)51-8-5-4-7-48(51)52-46-23-17-42(64(2)40-13-19-44(20-14-40)80-79-78-70)31-49(46)77-50-32-43(18-24-47(50)52)65(3)41-15-21-45(22-16-41)82(73,74)75/h4-5,7-24,31-32,35,39H,6,25-30,33-34H2,1-3H3,(H5-,58,59,60,62,63,68,69,70,73,74,75)/p+1
InChIKeyUPHNMUKJFANCQE-UHFFFAOYSA-O
MW1170.34 g/mol
LogP7.93
Rot. Bonds20

About [9-[2-[4-[3-[6-[[4-(acetamidomethyl)phenyl]methoxy]-2-aminopurin-9-yl]propylcarbamoyl]piperidin-1-yl]sulfonylphenyl]-6-[N-methyl-4-(trioxidanylsulfanyl)anilino]xanthen-3-ylidene]-methyl-(4-sulfophenyl)azanium

[9-[2-[4-[3-[6-[[4-(acetamidomethyl)phenyl]methoxy]-2-aminopurin-9-yl]propylcarbamoyl]piperidin-1-yl]sulfonylphenyl]-6-[N-methyl-4-(trioxidanylsulfanyl)anilino]xanthen-3-ylidene]-methyl-(4-sulfophenyl)azanium (PubChem CID 58989143) has the molecular formula C57H57N10O12S3+ and a molecular weight of 1170.34 g/mol. Its IUPAC name is [9-[2-[4-[3-[6-[[4-(acetamidomethyl)phenyl]methoxy]-2-aminopurin-9-yl]propylcarbamoyl]piperidin-1-yl]sulfonylphenyl]-6-[N-methyl-4-(trioxidanylsulfanyl)anilino]xanthen-3-ylidene]-methyl-(4-sulfophenyl)azanium.

Molecular Properties

Compound Name[9-[2-[4-[3-[6-[[4-(acetamidomethyl)phenyl]methoxy]-2-aminopurin-9-yl]propylcarbamoyl]piperidin-1-yl]sulfonylphenyl]-6-[N-methyl-4-(trioxidanylsulfanyl)anilino]xanthen-3-ylidene]-methyl-(4-sulfophenyl)azanium
PubChem CID58989143
Molecular FormulaC57H57N10O12S3+
Molecular Weight1170.34 g/mol
Exact Mass1169.33
IUPAC Name[9-[2-[4-[3-[6-[[4-(acetamidomethyl)phenyl]methoxy]-2-aminopurin-9-yl]propylcarbamoyl]piperidin-1-yl]sulfonylphenyl]-6-[N-methyl-4-(trioxidanylsulfanyl)anilino]xanthen-3-ylidene]-methyl-(4-sulfophenyl)azanium
SMILESCC(=O)NCc1ccc(COc2nc(N)nc3c2ncn3CCCNC(=O)C2CCN(S(=O)(=O)c3ccccc3-c3c4cc/c(=[N+](/C)c5ccc(S(=O)(=O)O)cc5)cc-4oc4cc(N(C)c5ccc(SOOO)cc5)ccc34)CC2)cc1
InChIInChI=1S/C57H56N10O12S3/c1-36(68)60-33-37-9-11-38(12-10-37)34-76-56-53-54(62-57(58)63-56)66(35-61-53)28-6-27-59-55(69)39-25-29-67(30-26-39)81(71,72)51-8-5-4-7-48(51)52-46-23-17-42(64(2)40-13-19-44(20-14-40)80-79-78-70)31-49(46)77-50-32-43(18-24-47(50)52)65(3)41-15-21-45(22-16-41)82(73,74)75/h4-5,7-24,31-32,35,39H,6,25-30,33-34H2,1-3H3,(H5-,58,59,60,62,63,68,69,70,73,74,75)/p+1
InChIKeyUPHNMUKJFANCQE-UHFFFAOYSA-O
XLogP7.93
TPSA286.88 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds20
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001170.34
LogP ≤ 57.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

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': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [9-[2-[4-[3-[6-[[4-(acetamidomethyl)phenyl]methoxy]-2-aminopurin-9-yl]propylcarbamoyl]piperidin-1-yl]sulfonylphenyl]-6-[N-methyl-4-(trioxidanylsulfanyl)anilino]xanthen-3-ylidene]-methyl-(4-sulfophenyl)azanium?
The IUPAC name of [9-[2-[4-[3-[6-[[4-(acetamidomethyl)phenyl]methoxy]-2-aminopurin-9-yl]propylcarbamoyl]piperidin-1-yl]sulfonylphenyl]-6-[N-methyl-4-(trioxidanylsulfanyl)anilino]xanthen-3-ylidene]-methyl-(4-sulfophenyl)azanium (CID 58989143) is [9-[2-[4-[3-[6-[[4-(acetamidomethyl)phenyl]methoxy]-2-aminopurin-9-yl]propylcarbamoyl]piperidin-1-yl]sulfonylphenyl]-6-[N-methyl-4-(trioxidanylsulfanyl)anilino]xanthen-3-ylidene]-methyl-(4-sulfophenyl)azanium.
What is the SMILES notation for [9-[2-[4-[3-[6-[[4-(acetamidomethyl)phenyl]methoxy]-2-aminopurin-9-yl]propylcarbamoyl]piperidin-1-yl]sulfonylphenyl]-6-[N-methyl-4-(trioxidanylsulfanyl)anilino]xanthen-3-ylidene]-methyl-(4-sulfophenyl)azanium?
The canonical SMILES for [9-[2-[4-[3-[6-[[4-(acetamidomethyl)phenyl]methoxy]-2-aminopurin-9-yl]propylcarbamoyl]piperidin-1-yl]sulfonylphenyl]-6-[N-methyl-4-(trioxidanylsulfanyl)anilino]xanthen-3-ylidene]-methyl-(4-sulfophenyl)azanium is CC(=O)NCc1ccc(COc2nc(N)nc3c2ncn3CCCNC(=O)C2CCN(S(=O)(=O)c3ccccc3-c3c4cc/c(=[N+](/C)c5ccc(S(=O)(=O)O)cc5)cc-4oc4cc(N(C)c5ccc(SOOO)cc5)ccc34)CC2)cc1.
What is the InChIKey of [9-[2-[4-[3-[6-[[4-(acetamidomethyl)phenyl]methoxy]-2-aminopurin-9-yl]propylcarbamoyl]piperidin-1-yl]sulfonylphenyl]-6-[N-methyl-4-(trioxidanylsulfanyl)anilino]xanthen-3-ylidene]-methyl-(4-sulfophenyl)azanium?
The InChIKey is UPHNMUKJFANCQE-UHFFFAOYSA-O. The full InChI is InChI=1S/C57H56N10O12S3/c1-36(68)60-33-37-9-11-38(12-10-37)34-76-56-53-54(62-57(58)63-56)66(35-61-53)28-6-27-59-55(69)39-25-29-67(30-26-39)81(71,72)51-8-5-4-7-48(51)52-46-23-17-42(64(2)40-13-19-44(20-14-40)80-79-78-70)31-49(46)77-50-32-43(18-24-47(50)52)65(3)41-15-21-45(22-16-41)82(73,74)75/h4-5,7-24,31-32,35,39H,6,25-30,33-34H2,1-3H3,(H5-,58,59,60,62,63,68,69,70,73,74,75)/p+1.
What are the key properties of [9-[2-[4-[3-[6-[[4-(acetamidomethyl)phenyl]methoxy]-2-aminopurin-9-yl]propylcarbamoyl]piperidin-1-yl]sulfonylphenyl]-6-[N-methyl-4-(trioxidanylsulfanyl)anilino]xanthen-3-ylidene]-methyl-(4-sulfophenyl)azanium?
[9-[2-[4-[3-[6-[[4-(acetamidomethyl)phenyl]methoxy]-2-aminopurin-9-yl]propylcarbamoyl]piperidin-1-yl]sulfonylphenyl]-6-[N-methyl-4-(trioxidanylsulfanyl)anilino]xanthen-3-ylidene]-methyl-(4-sulfophenyl)azanium has a molecular weight of 1170.34 g/mol, XLogP of 7.93, 20 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[2-[4-[3-[6-[[4-(acetamidomethyl)phenyl]methoxy]-2-aminopurin-9-yl]propylcarbamoyl]piperidin-1-yl]sulfonylphenyl]-6-[N-methyl-4-(trioxidanylsulfanyl)anilino]xanthen-3-ylidene]-methyl-(4-sulfophenyl)azanium is sourced from PubChem (CID 58989143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).