1-[[4,6-diamino-2-(cyanomethylsulfanyl)pyrimidin-5-yl]diazenyl]-5-(trioxidanylsulfanyl)naphthalene-2,7-disulfonic acid

C16H13N7O9S4 — CID 59237640

IUPAC1-[[4,6-diamino-2-(cyanomethylsulfanyl)pyrimidin-5-yl]diazenyl]-5-(trioxidanylsulfanyl)naphthalene-2,7-disulfonic acid
SMILESN#CCSc1nc(N)c(/N=N/c2c(S(=O)(=O)O)ccc3c(SOOO)cc(S(=O)(=O)O)cc23)c(N)n1
InChIInChI=1S/C16H13N7O9S4/c17-3-4-33-16-20-14(18)13(15(19)21-16)23-22-12-9-5-7(35(25,26)27)6-10(34-32-31-24)8(9)1-2-11(12)36(28,29)30/h1-2,5-6,24H,4H2,(H,25,26,27)(H,28,29,30)(H4,18,19,20,21)/b23-22+
InChIKeyRAQNZTCRATXNAA-GHVJWSGMSA-N
MW575.59 g/mol
LogP2.75
Rot. Bonds9

About 1-[[4,6-diamino-2-(cyanomethylsulfanyl)pyrimidin-5-yl]diazenyl]-5-(trioxidanylsulfanyl)naphthalene-2,7-disulfonic acid

1-[[4,6-diamino-2-(cyanomethylsulfanyl)pyrimidin-5-yl]diazenyl]-5-(trioxidanylsulfanyl)naphthalene-2,7-disulfonic acid (PubChem CID 59237640) has the molecular formula C16H13N7O9S4 and a molecular weight of 575.59 g/mol. Its IUPAC name is 1-[[4,6-diamino-2-(cyanomethylsulfanyl)pyrimidin-5-yl]diazenyl]-5-(trioxidanylsulfanyl)naphthalene-2,7-disulfonic acid.

Molecular Properties

Compound Name1-[[4,6-diamino-2-(cyanomethylsulfanyl)pyrimidin-5-yl]diazenyl]-5-(trioxidanylsulfanyl)naphthalene-2,7-disulfonic acid
PubChem CID59237640
Molecular FormulaC16H13N7O9S4
Molecular Weight575.59 g/mol
Exact Mass574.97
IUPAC Name1-[[4,6-diamino-2-(cyanomethylsulfanyl)pyrimidin-5-yl]diazenyl]-5-(trioxidanylsulfanyl)naphthalene-2,7-disulfonic acid
SMILESN#CCSc1nc(N)c(/N=N/c2c(S(=O)(=O)O)ccc3c(SOOO)cc(S(=O)(=O)O)cc23)c(N)n1
InChIInChI=1S/C16H13N7O9S4/c17-3-4-33-16-20-14(18)13(15(19)21-16)23-22-12-9-5-7(35(25,26)27)6-10(34-32-31-24)8(9)1-2-11(12)36(28,29)30/h1-2,5-6,24H,4H2,(H,25,26,27)(H,28,29,30)(H4,18,19,20,21)/b23-22+
InChIKeyRAQNZTCRATXNAA-GHVJWSGMSA-N
XLogP2.75
TPSA273.76 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.59
LogP ≤ 52.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[4,6-diamino-2-(cyanomethylsulfanyl)pyrimidin-5-yl]diazenyl]-5-(trioxidanylsulfanyl)naphthalene-2,7-disulfonic acid?
The IUPAC name of 1-[[4,6-diamino-2-(cyanomethylsulfanyl)pyrimidin-5-yl]diazenyl]-5-(trioxidanylsulfanyl)naphthalene-2,7-disulfonic acid (CID 59237640) is 1-[[4,6-diamino-2-(cyanomethylsulfanyl)pyrimidin-5-yl]diazenyl]-5-(trioxidanylsulfanyl)naphthalene-2,7-disulfonic acid.
What is the SMILES notation for 1-[[4,6-diamino-2-(cyanomethylsulfanyl)pyrimidin-5-yl]diazenyl]-5-(trioxidanylsulfanyl)naphthalene-2,7-disulfonic acid?
The canonical SMILES for 1-[[4,6-diamino-2-(cyanomethylsulfanyl)pyrimidin-5-yl]diazenyl]-5-(trioxidanylsulfanyl)naphthalene-2,7-disulfonic acid is N#CCSc1nc(N)c(/N=N/c2c(S(=O)(=O)O)ccc3c(SOOO)cc(S(=O)(=O)O)cc23)c(N)n1.
What is the InChIKey of 1-[[4,6-diamino-2-(cyanomethylsulfanyl)pyrimidin-5-yl]diazenyl]-5-(trioxidanylsulfanyl)naphthalene-2,7-disulfonic acid?
The InChIKey is RAQNZTCRATXNAA-GHVJWSGMSA-N. The full InChI is InChI=1S/C16H13N7O9S4/c17-3-4-33-16-20-14(18)13(15(19)21-16)23-22-12-9-5-7(35(25,26)27)6-10(34-32-31-24)8(9)1-2-11(12)36(28,29)30/h1-2,5-6,24H,4H2,(H,25,26,27)(H,28,29,30)(H4,18,19,20,21)/b23-22+.
What are the key properties of 1-[[4,6-diamino-2-(cyanomethylsulfanyl)pyrimidin-5-yl]diazenyl]-5-(trioxidanylsulfanyl)naphthalene-2,7-disulfonic acid?
1-[[4,6-diamino-2-(cyanomethylsulfanyl)pyrimidin-5-yl]diazenyl]-5-(trioxidanylsulfanyl)naphthalene-2,7-disulfonic acid has a molecular weight of 575.59 g/mol, XLogP of 2.75, 9 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4,6-diamino-2-(cyanomethylsulfanyl)pyrimidin-5-yl]diazenyl]-5-(trioxidanylsulfanyl)naphthalene-2,7-disulfonic acid is sourced from PubChem (CID 59237640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).