[9-[2-[4-[3-[6-[[4-(acetamidomethyl)phenyl]methoxy]-2-amino-7H-purin-8-yl]propylcarbamoyl]piperidin-1-yl]sulfonylphenyl]-6-[N-methyl-4-(trioxidanylsulfanyl)anilino]xanthen-3-ylidene]-methyl-[4-(trioxidanylsulfanyl)phenyl]azanium

C57H57N10O12S3+ — CID 58989174

IUPAC[9-[2-[4-[3-[6-[[4-(acetamidomethyl)phenyl]methoxy]-2-amino-7H-purin-8-yl]propylcarbamoyl]piperidin-1-yl]sulfonylphenyl]-6-[N-methyl-4-(trioxidanylsulfanyl)anilino]xanthen-3-ylidene]-methyl-[4-(trioxidanylsulfanyl)phenyl]azanium
SMILESCC(=O)NCc1ccc(COc2nc(N)nc3nc(CCCNC(=O)C4CCN(S(=O)(=O)c5ccccc5-c5c6cc/c(=[N+](\C)c7ccc(SOOO)cc7)cc-6oc6cc(N(C)c7ccc(SOOO)cc7)ccc56)CC4)[nH]c23)cc1
InChIInChI=1S/C57H56N10O12S3/c1-35(68)60-33-36-10-12-37(13-11-36)34-74-56-53-54(63-57(58)64-56)62-51(61-53)9-6-28-59-55(69)38-26-29-67(30-27-38)82(72,73)50-8-5-4-7-47(50)52-45-24-18-41(65(2)39-14-20-43(21-15-39)80-78-76-70)31-48(45)75-49-32-42(19-25-46(49)52)66(3)40-16-22-44(23-17-40)81-79-77-71/h4-5,7-8,10-25,31-32,38H,6,9,26-30,33-34H2,1-3H3,(H6-,58,59,60,61,62,63,64,68,69,70,71)/p+1
InChIKeyHVBWLQVDICWEES-UHFFFAOYSA-O
MW1170.34 g/mol
LogP9.18
Rot. Bonds22

About [9-[2-[4-[3-[6-[[4-(acetamidomethyl)phenyl]methoxy]-2-amino-7H-purin-8-yl]propylcarbamoyl]piperidin-1-yl]sulfonylphenyl]-6-[N-methyl-4-(trioxidanylsulfanyl)anilino]xanthen-3-ylidene]-methyl-[4-(trioxidanylsulfanyl)phenyl]azanium

[9-[2-[4-[3-[6-[[4-(acetamidomethyl)phenyl]methoxy]-2-amino-7H-purin-8-yl]propylcarbamoyl]piperidin-1-yl]sulfonylphenyl]-6-[N-methyl-4-(trioxidanylsulfanyl)anilino]xanthen-3-ylidene]-methyl-[4-(trioxidanylsulfanyl)phenyl]azanium (PubChem CID 58989174) 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-amino-7H-purin-8-yl]propylcarbamoyl]piperidin-1-yl]sulfonylphenyl]-6-[N-methyl-4-(trioxidanylsulfanyl)anilino]xanthen-3-ylidene]-methyl-[4-(trioxidanylsulfanyl)phenyl]azanium.

Molecular Properties

Compound Name[9-[2-[4-[3-[6-[[4-(acetamidomethyl)phenyl]methoxy]-2-amino-7H-purin-8-yl]propylcarbamoyl]piperidin-1-yl]sulfonylphenyl]-6-[N-methyl-4-(trioxidanylsulfanyl)anilino]xanthen-3-ylidene]-methyl-[4-(trioxidanylsulfanyl)phenyl]azanium
PubChem CID58989174
Molecular FormulaC57H57N10O12S3+
Molecular Weight1170.34 g/mol
Exact Mass1169.33
IUPAC Name[9-[2-[4-[3-[6-[[4-(acetamidomethyl)phenyl]methoxy]-2-amino-7H-purin-8-yl]propylcarbamoyl]piperidin-1-yl]sulfonylphenyl]-6-[N-methyl-4-(trioxidanylsulfanyl)anilino]xanthen-3-ylidene]-methyl-[4-(trioxidanylsulfanyl)phenyl]azanium
SMILESCC(=O)NCc1ccc(COc2nc(N)nc3nc(CCCNC(=O)C4CCN(S(=O)(=O)c5ccccc5-c5c6cc/c(=[N+](\C)c7ccc(SOOO)cc7)cc-6oc6cc(N(C)c7ccc(SOOO)cc7)ccc56)CC4)[nH]c23)cc1
InChIInChI=1S/C57H56N10O12S3/c1-35(68)60-33-36-10-12-37(13-11-36)34-74-56-53-54(63-57(58)64-56)62-51(61-53)9-6-28-59-55(69)38-26-29-67(30-27-38)82(72,73)50-8-5-4-7-47(50)52-45-24-18-41(65(2)39-14-20-43(21-15-39)80-78-76-70)31-48(45)75-49-32-42(19-25-46(49)52)66(3)40-16-22-44(23-17-40)81-79-77-71/h4-5,7-8,10-25,31-32,38H,6,9,26-30,33-34H2,1-3H3,(H6-,58,59,60,61,62,63,64,68,69,70,71)/p+1
InChIKeyHVBWLQVDICWEES-UHFFFAOYSA-O
XLogP9.18
TPSA282.06 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds22
Heavy Atoms82
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001170.34
LogP ≤ 59.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

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-amino-7H-purin-8-yl]propylcarbamoyl]piperidin-1-yl]sulfonylphenyl]-6-[N-methyl-4-(trioxidanylsulfanyl)anilino]xanthen-3-ylidene]-methyl-[4-(trioxidanylsulfanyl)phenyl]azanium?
The IUPAC name of [9-[2-[4-[3-[6-[[4-(acetamidomethyl)phenyl]methoxy]-2-amino-7H-purin-8-yl]propylcarbamoyl]piperidin-1-yl]sulfonylphenyl]-6-[N-methyl-4-(trioxidanylsulfanyl)anilino]xanthen-3-ylidene]-methyl-[4-(trioxidanylsulfanyl)phenyl]azanium (CID 58989174) is [9-[2-[4-[3-[6-[[4-(acetamidomethyl)phenyl]methoxy]-2-amino-7H-purin-8-yl]propylcarbamoyl]piperidin-1-yl]sulfonylphenyl]-6-[N-methyl-4-(trioxidanylsulfanyl)anilino]xanthen-3-ylidene]-methyl-[4-(trioxidanylsulfanyl)phenyl]azanium.
What is the SMILES notation for [9-[2-[4-[3-[6-[[4-(acetamidomethyl)phenyl]methoxy]-2-amino-7H-purin-8-yl]propylcarbamoyl]piperidin-1-yl]sulfonylphenyl]-6-[N-methyl-4-(trioxidanylsulfanyl)anilino]xanthen-3-ylidene]-methyl-[4-(trioxidanylsulfanyl)phenyl]azanium?
The canonical SMILES for [9-[2-[4-[3-[6-[[4-(acetamidomethyl)phenyl]methoxy]-2-amino-7H-purin-8-yl]propylcarbamoyl]piperidin-1-yl]sulfonylphenyl]-6-[N-methyl-4-(trioxidanylsulfanyl)anilino]xanthen-3-ylidene]-methyl-[4-(trioxidanylsulfanyl)phenyl]azanium is CC(=O)NCc1ccc(COc2nc(N)nc3nc(CCCNC(=O)C4CCN(S(=O)(=O)c5ccccc5-c5c6cc/c(=[N+](\C)c7ccc(SOOO)cc7)cc-6oc6cc(N(C)c7ccc(SOOO)cc7)ccc56)CC4)[nH]c23)cc1.
What is the InChIKey of [9-[2-[4-[3-[6-[[4-(acetamidomethyl)phenyl]methoxy]-2-amino-7H-purin-8-yl]propylcarbamoyl]piperidin-1-yl]sulfonylphenyl]-6-[N-methyl-4-(trioxidanylsulfanyl)anilino]xanthen-3-ylidene]-methyl-[4-(trioxidanylsulfanyl)phenyl]azanium?
The InChIKey is HVBWLQVDICWEES-UHFFFAOYSA-O. The full InChI is InChI=1S/C57H56N10O12S3/c1-35(68)60-33-36-10-12-37(13-11-36)34-74-56-53-54(63-57(58)64-56)62-51(61-53)9-6-28-59-55(69)38-26-29-67(30-27-38)82(72,73)50-8-5-4-7-47(50)52-45-24-18-41(65(2)39-14-20-43(21-15-39)80-78-76-70)31-48(45)75-49-32-42(19-25-46(49)52)66(3)40-16-22-44(23-17-40)81-79-77-71/h4-5,7-8,10-25,31-32,38H,6,9,26-30,33-34H2,1-3H3,(H6-,58,59,60,61,62,63,64,68,69,70,71)/p+1.
What are the key properties of [9-[2-[4-[3-[6-[[4-(acetamidomethyl)phenyl]methoxy]-2-amino-7H-purin-8-yl]propylcarbamoyl]piperidin-1-yl]sulfonylphenyl]-6-[N-methyl-4-(trioxidanylsulfanyl)anilino]xanthen-3-ylidene]-methyl-[4-(trioxidanylsulfanyl)phenyl]azanium?
[9-[2-[4-[3-[6-[[4-(acetamidomethyl)phenyl]methoxy]-2-amino-7H-purin-8-yl]propylcarbamoyl]piperidin-1-yl]sulfonylphenyl]-6-[N-methyl-4-(trioxidanylsulfanyl)anilino]xanthen-3-ylidene]-methyl-[4-(trioxidanylsulfanyl)phenyl]azanium has a molecular weight of 1170.34 g/mol, XLogP of 9.18, 22 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[2-[4-[3-[6-[[4-(acetamidomethyl)phenyl]methoxy]-2-amino-7H-purin-8-yl]propylcarbamoyl]piperidin-1-yl]sulfonylphenyl]-6-[N-methyl-4-(trioxidanylsulfanyl)anilino]xanthen-3-ylidene]-methyl-[4-(trioxidanylsulfanyl)phenyl]azanium is sourced from PubChem (CID 58989174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).