disodium;2-[[4-[bis(2-hydroxyethyl)amino]-6-[3-[[2-[bis(2-hydroxyethyl)amino]-6-(1-oxidooxysulfinylethenylamino)pyrimidin-4-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]ethanesulfonate

C25H35N11Na2O10S2 — CID 58720586

About disodium;2-[[4-[bis(2-hydroxyethyl)amino]-6-[3-[[2-[bis(2-hydroxyethyl)amino]-6-(1-oxidooxysulfinylethenylamino)pyrimidin-4-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]ethanesulfonate

disodium;2-[[4-[bis(2-hydroxyethyl)amino]-6-[3-[[2-[bis(2-hydroxyethyl)amino]-6-(1-oxidooxysulfinylethenylamino)pyrimidin-4-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]ethanesulfonate (PubChem CID 58720586) has the molecular formula C25H35N11Na2O10S2 and a molecular weight of 759.74 g/mol. Its IUPAC name is disodium;2-[[4-[bis(2-hydroxyethyl)amino]-6-[3-[[2-[bis(2-hydroxyethyl)amino]-6-(1-oxidooxysulfinylethenylamino)pyrimidin-4-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]ethanesulfonate.

Molecular Properties

• Compound Name: disodium;2-[[4-[bis(2-hydroxyethyl)amino]-6-[3-[[2-[bis(2-hydroxyethyl)amino]-6-(1-oxidooxysulfinylethenylamino)pyrimidin-4-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]ethanesulfonate
• PubChem CID: 58720586
• Molecular Formula: C25H35N11Na2O10S2
• Molecular Weight: 759.74 g/mol
• Exact Mass: 759.18
• IUPAC Name: disodium;2-[[4-[bis(2-hydroxyethyl)amino]-6-[3-[[2-[bis(2-hydroxyethyl)amino]-6-(1-oxidooxysulfinylethenylamino)pyrimidin-4-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]ethanesulfonate
• SMILES: C=C(Nc1cc(Nc2cccc(Nc3nc(NCCS(=O)(=O)[O-])nc(N(CCO)CCO)n3)c2)nc(N(CCO)CCO)n1)S(=O)O[O-].[Na+].[Na+]
• InChI: InChI=1S/C25H37N11O10S2.2Na/c1-17(47(42)46-41)27-20-16-21(31-24(30-20)35(6-10-37)7-11-38)28-18-3-2-4-19(15-18)29-23-32-22(26-5-14-48(43,44)45)33-25(34-23)36(8-12-39)9-13-40;;/h2-4,15-16,37-41H,1,5-14H2,(H,43,44,45)(H2,27,28,30,31)(H2,26,29,32,33,34);;/q;2*+1/p-2
• InChIKey: IHJXHSYBUMCSOZ-UHFFFAOYSA-L
• XLogP: -8.47
• TPSA: 306.53 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 21
• Rotatable Bonds: 22
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	759.74
LogP ≤ 5	-8.47
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	21

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'}

Frequently Asked Questions

What is the IUPAC name of disodium;2-[[4-[bis(2-hydroxyethyl)amino]-6-[3-[[2-[bis(2-hydroxyethyl)amino]-6-(1-oxidooxysulfinylethenylamino)pyrimidin-4-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]ethanesulfonate?

The IUPAC name of disodium;2-[[4-[bis(2-hydroxyethyl)amino]-6-[3-[[2-[bis(2-hydroxyethyl)amino]-6-(1-oxidooxysulfinylethenylamino)pyrimidin-4-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]ethanesulfonate (CID 58720586) is disodium;2-[[4-[bis(2-hydroxyethyl)amino]-6-[3-[[2-[bis(2-hydroxyethyl)amino]-6-(1-oxidooxysulfinylethenylamino)pyrimidin-4-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]ethanesulfonate.

What is the SMILES notation for disodium;2-[[4-[bis(2-hydroxyethyl)amino]-6-[3-[[2-[bis(2-hydroxyethyl)amino]-6-(1-oxidooxysulfinylethenylamino)pyrimidin-4-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]ethanesulfonate?

The canonical SMILES for disodium;2-[[4-[bis(2-hydroxyethyl)amino]-6-[3-[[2-[bis(2-hydroxyethyl)amino]-6-(1-oxidooxysulfinylethenylamino)pyrimidin-4-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]ethanesulfonate is C=C(Nc1cc(Nc2cccc(Nc3nc(NCCS(=O)(=O)[O-])nc(N(CCO)CCO)n3)c2)nc(N(CCO)CCO)n1)S(=O)O[O-].[Na+].[Na+].

What is the InChIKey of disodium;2-[[4-[bis(2-hydroxyethyl)amino]-6-[3-[[2-[bis(2-hydroxyethyl)amino]-6-(1-oxidooxysulfinylethenylamino)pyrimidin-4-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]ethanesulfonate?

The InChIKey is IHJXHSYBUMCSOZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C25H37N11O10S2.2Na/c1-17(47(42)46-41)27-20-16-21(31-24(30-20)35(6-10-37)7-11-38)28-18-3-2-4-19(15-18)29-23-32-22(26-5-14-48(43,44)45)33-25(34-23)36(8-12-39)9-13-40;;/h2-4,15-16,37-41H,1,5-14H2,(H,43,44,45)(H2,27,28,30,31)(H2,26,29,32,33,34);;/q;2*+1/p-2.

What are the key properties of disodium;2-[[4-[bis(2-hydroxyethyl)amino]-6-[3-[[2-[bis(2-hydroxyethyl)amino]-6-(1-oxidooxysulfinylethenylamino)pyrimidin-4-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]ethanesulfonate?

disodium;2-[[4-[bis(2-hydroxyethyl)amino]-6-[3-[[2-[bis(2-hydroxyethyl)amino]-6-(1-oxidooxysulfinylethenylamino)pyrimidin-4-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]ethanesulfonate has a molecular weight of 759.74 g/mol, XLogP of -8.47, 22 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;2-[[4-[bis(2-hydroxyethyl)amino]-6-[3-[[2-[bis(2-hydroxyethyl)amino]-6-(1-oxidooxysulfinylethenylamino)pyrimidin-4-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]ethanesulfonate is sourced from PubChem (CID 58720586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).