6-[[2-[[5,7-bis(trioxidanylsulfanyl)naphthalen-2-yl]amino]pyrimidin-4-yl]amino]naphthalene-1,3-disulfonic acid

C24H18N4O12S4 — CID 20615617

About 6-[[2-[[5,7-bis(trioxidanylsulfanyl)naphthalen-2-yl]amino]pyrimidin-4-yl]amino]naphthalene-1,3-disulfonic acid

6-[[2-[[5,7-bis(trioxidanylsulfanyl)naphthalen-2-yl]amino]pyrimidin-4-yl]amino]naphthalene-1,3-disulfonic acid (PubChem CID 20615617) has the molecular formula C24H18N4O12S4 and a molecular weight of 682.69 g/mol. Its IUPAC name is 6-[[2-[[5,7-bis(trioxidanylsulfanyl)naphthalen-2-yl]amino]pyrimidin-4-yl]amino]naphthalene-1,3-disulfonic acid.

Molecular Properties

• Compound Name: 6-[[2-[[5,7-bis(trioxidanylsulfanyl)naphthalen-2-yl]amino]pyrimidin-4-yl]amino]naphthalene-1,3-disulfonic acid
• PubChem CID: 20615617
• Molecular Formula: C24H18N4O12S4
• Molecular Weight: 682.69 g/mol
• Exact Mass: 681.98
• IUPAC Name: 6-[[2-[[5,7-bis(trioxidanylsulfanyl)naphthalen-2-yl]amino]pyrimidin-4-yl]amino]naphthalene-1,3-disulfonic acid
• SMILES: O=S(=O)(O)c1cc(S(=O)(=O)O)c2ccc(Nc3ccnc(Nc4ccc5c(SOOO)cc(SOOO)cc5c4)n3)cc2c1
• InChI: InChI=1S/C24H18N4O12S4/c29-37-39-41-17-9-13-7-16(1-3-19(13)21(11-17)42-40-38-30)27-24-25-6-5-23(28-24)26-15-2-4-20-14(8-15)10-18(43(31,32)33)12-22(20)44(34,35)36/h1-12,29-30H,(H,31,32,33)(H,34,35,36)(H2,25,26,27,28)
• InChIKey: FOOFNGJYSLFMTO-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 235.96 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	682.69
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[2-[[5,7-bis(trioxidanylsulfanyl)naphthalen-2-yl]amino]pyrimidin-4-yl]amino]naphthalene-1,3-disulfonic acid?

The IUPAC name of 6-[[2-[[5,7-bis(trioxidanylsulfanyl)naphthalen-2-yl]amino]pyrimidin-4-yl]amino]naphthalene-1,3-disulfonic acid (CID 20615617) is 6-[[2-[[5,7-bis(trioxidanylsulfanyl)naphthalen-2-yl]amino]pyrimidin-4-yl]amino]naphthalene-1,3-disulfonic acid.

What is the SMILES notation for 6-[[2-[[5,7-bis(trioxidanylsulfanyl)naphthalen-2-yl]amino]pyrimidin-4-yl]amino]naphthalene-1,3-disulfonic acid?

The canonical SMILES for 6-[[2-[[5,7-bis(trioxidanylsulfanyl)naphthalen-2-yl]amino]pyrimidin-4-yl]amino]naphthalene-1,3-disulfonic acid is O=S(=O)(O)c1cc(S(=O)(=O)O)c2ccc(Nc3ccnc(Nc4ccc5c(SOOO)cc(SOOO)cc5c4)n3)cc2c1.

What is the InChIKey of 6-[[2-[[5,7-bis(trioxidanylsulfanyl)naphthalen-2-yl]amino]pyrimidin-4-yl]amino]naphthalene-1,3-disulfonic acid?

The InChIKey is FOOFNGJYSLFMTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4O12S4/c29-37-39-41-17-9-13-7-16(1-3-19(13)21(11-17)42-40-38-30)27-24-25-6-5-23(28-24)26-15-2-4-20-14(8-15)10-18(43(31,32)33)12-22(20)44(34,35)36/h1-12,29-30H,(H,31,32,33)(H,34,35,36)(H2,25,26,27,28).

What are the key properties of 6-[[2-[[5,7-bis(trioxidanylsulfanyl)naphthalen-2-yl]amino]pyrimidin-4-yl]amino]naphthalene-1,3-disulfonic acid?

6-[[2-[[5,7-bis(trioxidanylsulfanyl)naphthalen-2-yl]amino]pyrimidin-4-yl]amino]naphthalene-1,3-disulfonic acid has a molecular weight of 682.69 g/mol, XLogP of 5.62, 12 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[2-[[5,7-bis(trioxidanylsulfanyl)naphthalen-2-yl]amino]pyrimidin-4-yl]amino]naphthalene-1,3-disulfonic acid is sourced from PubChem (CID 20615617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).