disodium;2-[[4-(2-hydroxyethylamino)-6-[[2-[[4-(2-hydroxyethylamino)-6-(2-oxidoperoxysulfanylethylamino)-1,3,5-triazin-2-yl]oxy]pyrimidin-4-yl]amino]-1,3,5-triazin-2-yl]amino]ethanesulfonate

C18H25N13Na2O9S2 — CID 58683177

About disodium;2-[[4-(2-hydroxyethylamino)-6-[[2-[[4-(2-hydroxyethylamino)-6-(2-oxidoperoxysulfanylethylamino)-1,3,5-triazin-2-yl]oxy]pyrimidin-4-yl]amino]-1,3,5-triazin-2-yl]amino]ethanesulfonate

disodium;2-[[4-(2-hydroxyethylamino)-6-[[2-[[4-(2-hydroxyethylamino)-6-(2-oxidoperoxysulfanylethylamino)-1,3,5-triazin-2-yl]oxy]pyrimidin-4-yl]amino]-1,3,5-triazin-2-yl]amino]ethanesulfonate (PubChem CID 58683177) has the molecular formula C18H25N13Na2O9S2 and a molecular weight of 677.59 g/mol. Its IUPAC name is disodium;2-[[4-(2-hydroxyethylamino)-6-[[2-[[4-(2-hydroxyethylamino)-6-(2-oxidoperoxysulfanylethylamino)-1,3,5-triazin-2-yl]oxy]pyrimidin-4-yl]amino]-1,3,5-triazin-2-yl]amino]ethanesulfonate.

Molecular Properties

• Compound Name: disodium;2-[[4-(2-hydroxyethylamino)-6-[[2-[[4-(2-hydroxyethylamino)-6-(2-oxidoperoxysulfanylethylamino)-1,3,5-triazin-2-yl]oxy]pyrimidin-4-yl]amino]-1,3,5-triazin-2-yl]amino]ethanesulfonate
• PubChem CID: 58683177
• Molecular Formula: C18H25N13Na2O9S2
• Molecular Weight: 677.59 g/mol
• Exact Mass: 677.11
• IUPAC Name: disodium;2-[[4-(2-hydroxyethylamino)-6-[[2-[[4-(2-hydroxyethylamino)-6-(2-oxidoperoxysulfanylethylamino)-1,3,5-triazin-2-yl]oxy]pyrimidin-4-yl]amino]-1,3,5-triazin-2-yl]amino]ethanesulfonate
• SMILES: O=S(=O)([O-])CCNc1nc(NCCO)nc(Nc2ccnc(Oc3nc(NCCO)nc(NCCSOO[O-])n3)n2)n1.[Na+].[Na+]
• InChI: InChI=1S/C18H27N13O9S2.2Na/c32-7-3-19-12-26-13(22-6-10-42(35,36)37)29-16(28-12)24-11-1-2-23-17(25-11)38-18-30-14(20-4-8-33)27-15(31-18)21-5-9-41-40-39-34;;/h1-2,32-34H,3-10H2,(H,35,36,37)(H2,20,21,27,30,31)(H3,19,22,23,24,25,26,28,29);;/q;2*+1/p-2
• InChIKey: OCQTYENJLSDCIA-UHFFFAOYSA-L
• XLogP: -8.56
• TPSA: 311.68 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 23
• Rotatable Bonds: 20
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	677.59
LogP ≤ 5	-8.56
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	23

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': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of disodium;2-[[4-(2-hydroxyethylamino)-6-[[2-[[4-(2-hydroxyethylamino)-6-(2-oxidoperoxysulfanylethylamino)-1,3,5-triazin-2-yl]oxy]pyrimidin-4-yl]amino]-1,3,5-triazin-2-yl]amino]ethanesulfonate?

The IUPAC name of disodium;2-[[4-(2-hydroxyethylamino)-6-[[2-[[4-(2-hydroxyethylamino)-6-(2-oxidoperoxysulfanylethylamino)-1,3,5-triazin-2-yl]oxy]pyrimidin-4-yl]amino]-1,3,5-triazin-2-yl]amino]ethanesulfonate (CID 58683177) is disodium;2-[[4-(2-hydroxyethylamino)-6-[[2-[[4-(2-hydroxyethylamino)-6-(2-oxidoperoxysulfanylethylamino)-1,3,5-triazin-2-yl]oxy]pyrimidin-4-yl]amino]-1,3,5-triazin-2-yl]amino]ethanesulfonate.

What is the SMILES notation for disodium;2-[[4-(2-hydroxyethylamino)-6-[[2-[[4-(2-hydroxyethylamino)-6-(2-oxidoperoxysulfanylethylamino)-1,3,5-triazin-2-yl]oxy]pyrimidin-4-yl]amino]-1,3,5-triazin-2-yl]amino]ethanesulfonate?

The canonical SMILES for disodium;2-[[4-(2-hydroxyethylamino)-6-[[2-[[4-(2-hydroxyethylamino)-6-(2-oxidoperoxysulfanylethylamino)-1,3,5-triazin-2-yl]oxy]pyrimidin-4-yl]amino]-1,3,5-triazin-2-yl]amino]ethanesulfonate is O=S(=O)([O-])CCNc1nc(NCCO)nc(Nc2ccnc(Oc3nc(NCCO)nc(NCCSOO[O-])n3)n2)n1.[Na+].[Na+].

What is the InChIKey of disodium;2-[[4-(2-hydroxyethylamino)-6-[[2-[[4-(2-hydroxyethylamino)-6-(2-oxidoperoxysulfanylethylamino)-1,3,5-triazin-2-yl]oxy]pyrimidin-4-yl]amino]-1,3,5-triazin-2-yl]amino]ethanesulfonate?

The InChIKey is OCQTYENJLSDCIA-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H27N13O9S2.2Na/c32-7-3-19-12-26-13(22-6-10-42(35,36)37)29-16(28-12)24-11-1-2-23-17(25-11)38-18-30-14(20-4-8-33)27-15(31-18)21-5-9-41-40-39-34;;/h1-2,32-34H,3-10H2,(H,35,36,37)(H2,20,21,27,30,31)(H3,19,22,23,24,25,26,28,29);;/q;2*+1/p-2.

What are the key properties of disodium;2-[[4-(2-hydroxyethylamino)-6-[[2-[[4-(2-hydroxyethylamino)-6-(2-oxidoperoxysulfanylethylamino)-1,3,5-triazin-2-yl]oxy]pyrimidin-4-yl]amino]-1,3,5-triazin-2-yl]amino]ethanesulfonate?

disodium;2-[[4-(2-hydroxyethylamino)-6-[[2-[[4-(2-hydroxyethylamino)-6-(2-oxidoperoxysulfanylethylamino)-1,3,5-triazin-2-yl]oxy]pyrimidin-4-yl]amino]-1,3,5-triazin-2-yl]amino]ethanesulfonate has a molecular weight of 677.59 g/mol, XLogP of -8.56, 20 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;2-[[4-(2-hydroxyethylamino)-6-[[2-[[4-(2-hydroxyethylamino)-6-(2-oxidoperoxysulfanylethylamino)-1,3,5-triazin-2-yl]oxy]pyrimidin-4-yl]amino]-1,3,5-triazin-2-yl]amino]ethanesulfonate is sourced from PubChem (CID 58683177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).