4-amino-5-hydroxy-6-[[5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]-2-sulfophenyl]diazenyl]-3-[[5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]-2-(trioxidanylsulfanyl)phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid

C34H29N13O17S4 — CID 136636358

IUPAC4-amino-5-hydroxy-6-[[5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]-2-sulfophenyl]diazenyl]-3-[[5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]-2-(trioxidanylsulfanyl)phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
SMILESCc1cc(=O)[nH]c(NC(=O)Nc2ccc(SOOO)c(/N=N/c3c(S(=O)(=O)O)cc4cc(SOOO)c(/N=N/c5cc(NC(=O)Nc6nc(C)cc(=O)[nH]6)ccc5S(=O)(=O)O)c(O)c4c3N)c2)n1
InChIInChI=1S/C34H29N13O17S4/c1-13-7-24(48)40-31(36-13)42-33(51)38-16-3-5-20(65-63-61-53)18(11-16)44-47-29-23(68(58,59)60)10-15-9-21(66-64-62-54)28(30(50)26(15)27(29)35)46-45-19-12-17(4-6-22(19)67(55,56)57)39-34(52)43-32-37-14(2)8-25(49)41-32/h3-12,50,53-54H,35H2,1-2H3,(H,55,56,57)(H,58,59,60)(H3,36,38,40,42,48,51)(H3,37,39,41,43,49,52)/b46-45+,47-44+
InChIKeyQVSNIUQRDPSLEJ-SKTMOEBPSA-N
MW1019.95 g/mol
LogP6.38
Rot. Bonds16

About 4-amino-5-hydroxy-6-[[5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]-2-sulfophenyl]diazenyl]-3-[[5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]-2-(trioxidanylsulfanyl)phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid

4-amino-5-hydroxy-6-[[5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]-2-sulfophenyl]diazenyl]-3-[[5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]-2-(trioxidanylsulfanyl)phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid (PubChem CID 136636358) has the molecular formula C34H29N13O17S4 and a molecular weight of 1019.95 g/mol. Its IUPAC name is 4-amino-5-hydroxy-6-[[5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]-2-sulfophenyl]diazenyl]-3-[[5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]-2-(trioxidanylsulfanyl)phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid.

Molecular Properties

Compound Name4-amino-5-hydroxy-6-[[5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]-2-sulfophenyl]diazenyl]-3-[[5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]-2-(trioxidanylsulfanyl)phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
PubChem CID136636358
Molecular FormulaC34H29N13O17S4
Molecular Weight1019.95 g/mol
Exact Mass1019.07
IUPAC Name4-amino-5-hydroxy-6-[[5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]-2-sulfophenyl]diazenyl]-3-[[5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]-2-(trioxidanylsulfanyl)phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
SMILESCc1cc(=O)[nH]c(NC(=O)Nc2ccc(SOOO)c(/N=N/c3c(S(=O)(=O)O)cc4cc(SOOO)c(/N=N/c5cc(NC(=O)Nc6nc(C)cc(=O)[nH]6)ccc5S(=O)(=O)O)c(O)c4c3N)c2)n1
InChIInChI=1S/C34H29N13O17S4/c1-13-7-24(48)40-31(36-13)42-33(51)38-16-3-5-20(65-63-61-53)18(11-16)44-47-29-23(68(58,59)60)10-15-9-21(66-64-62-54)28(30(50)26(15)27(29)35)46-45-19-12-17(4-6-22(19)67(55,56)57)39-34(52)43-32-37-14(2)8-25(49)41-32/h3-12,50,53-54H,35H2,1-2H3,(H,55,56,57)(H,58,59,60)(H3,36,38,40,42,48,51)(H3,37,39,41,43,49,52)/b46-45+,47-44+
InChIKeyQVSNIUQRDPSLEJ-SKTMOEBPSA-N
XLogP6.38
TPSA455.57 Ų
H-Bond Donors12
H-Bond Acceptors24
Rotatable Bonds16
Heavy Atoms68
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001019.95
LogP ≤ 56.38
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-hydroxy-6-[[5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]-2-sulfophenyl]diazenyl]-3-[[5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]-2-(trioxidanylsulfanyl)phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid?
The IUPAC name of 4-amino-5-hydroxy-6-[[5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]-2-sulfophenyl]diazenyl]-3-[[5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]-2-(trioxidanylsulfanyl)phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid (CID 136636358) is 4-amino-5-hydroxy-6-[[5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]-2-sulfophenyl]diazenyl]-3-[[5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]-2-(trioxidanylsulfanyl)phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid.
What is the SMILES notation for 4-amino-5-hydroxy-6-[[5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]-2-sulfophenyl]diazenyl]-3-[[5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]-2-(trioxidanylsulfanyl)phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid?
The canonical SMILES for 4-amino-5-hydroxy-6-[[5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]-2-sulfophenyl]diazenyl]-3-[[5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]-2-(trioxidanylsulfanyl)phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid is Cc1cc(=O)[nH]c(NC(=O)Nc2ccc(SOOO)c(/N=N/c3c(S(=O)(=O)O)cc4cc(SOOO)c(/N=N/c5cc(NC(=O)Nc6nc(C)cc(=O)[nH]6)ccc5S(=O)(=O)O)c(O)c4c3N)c2)n1.
What is the InChIKey of 4-amino-5-hydroxy-6-[[5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]-2-sulfophenyl]diazenyl]-3-[[5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]-2-(trioxidanylsulfanyl)phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid?
The InChIKey is QVSNIUQRDPSLEJ-SKTMOEBPSA-N. The full InChI is InChI=1S/C34H29N13O17S4/c1-13-7-24(48)40-31(36-13)42-33(51)38-16-3-5-20(65-63-61-53)18(11-16)44-47-29-23(68(58,59)60)10-15-9-21(66-64-62-54)28(30(50)26(15)27(29)35)46-45-19-12-17(4-6-22(19)67(55,56)57)39-34(52)43-32-37-14(2)8-25(49)41-32/h3-12,50,53-54H,35H2,1-2H3,(H,55,56,57)(H,58,59,60)(H3,36,38,40,42,48,51)(H3,37,39,41,43,49,52)/b46-45+,47-44+.
What are the key properties of 4-amino-5-hydroxy-6-[[5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]-2-sulfophenyl]diazenyl]-3-[[5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]-2-(trioxidanylsulfanyl)phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid?
4-amino-5-hydroxy-6-[[5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]-2-sulfophenyl]diazenyl]-3-[[5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]-2-(trioxidanylsulfanyl)phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid has a molecular weight of 1019.95 g/mol, XLogP of 6.38, 16 rotatable bonds, 12 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-hydroxy-6-[[5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]-2-sulfophenyl]diazenyl]-3-[[5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]-2-(trioxidanylsulfanyl)phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid is sourced from PubChem (CID 136636358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).