2-[[4-[[2-[[4-(1,2-dicarboxyethylamino)-6-[2-(trioxidanylsulfanyl)ethylamino]-1,3,5-triazin-2-yl]amino]pyrimidin-4-yl]amino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]butanedioic acid

C22H28N14O14S2 — CID 58683227

About 2-[[4-[[2-[[4-(1,2-dicarboxyethylamino)-6-[2-(trioxidanylsulfanyl)ethylamino]-1,3,5-triazin-2-yl]amino]pyrimidin-4-yl]amino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]butanedioic acid

2-[[4-[[2-[[4-(1,2-dicarboxyethylamino)-6-[2-(trioxidanylsulfanyl)ethylamino]-1,3,5-triazin-2-yl]amino]pyrimidin-4-yl]amino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]butanedioic acid (PubChem CID 58683227) has the molecular formula C22H28N14O14S2 and a molecular weight of 776.68 g/mol. Its IUPAC name is 2-[[4-[[2-[[4-(1,2-dicarboxyethylamino)-6-[2-(trioxidanylsulfanyl)ethylamino]-1,3,5-triazin-2-yl]amino]pyrimidin-4-yl]amino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]butanedioic acid.

Molecular Properties

• Compound Name: 2-[[4-[[2-[[4-(1,2-dicarboxyethylamino)-6-[2-(trioxidanylsulfanyl)ethylamino]-1,3,5-triazin-2-yl]amino]pyrimidin-4-yl]amino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]butanedioic acid
• PubChem CID: 58683227
• Molecular Formula: C22H28N14O14S2
• Molecular Weight: 776.68 g/mol
• Exact Mass: 776.14
• IUPAC Name: 2-[[4-[[2-[[4-(1,2-dicarboxyethylamino)-6-[2-(trioxidanylsulfanyl)ethylamino]-1,3,5-triazin-2-yl]amino]pyrimidin-4-yl]amino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]butanedioic acid
• SMILES: O=C(O)CC(Nc1nc(NCCS(=O)(=O)O)nc(Nc2ccnc(Nc3nc(NCCSOOO)nc(NC(CC(=O)O)C(=O)O)n3)n2)n1)C(=O)O
• InChI: InChI=1S/C22H28N14O14S2/c37-12(38)7-9(14(41)42)26-19-32-18(25-4-6-52(46,47)48)33-21(35-19)29-11-1-2-23-16(28-11)30-22-34-17(24-3-5-51-50-49-45)31-20(36-22)27-10(15(43)44)8-13(39)40/h1-2,9-10,45H,3-8H2,(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,46,47,48)(H6,23,24,25,26,27,28,29,30,31,32,33,34,35,36)
• InChIKey: VNSLWCODRCEXLF-UHFFFAOYSA-N
• XLogP: -1.21
• TPSA: 417.56 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 24
• Rotatable Bonds: 24
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	776.68
LogP ≤ 5	-1.21
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	24

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 2-[[4-[[2-[[4-(1,2-dicarboxyethylamino)-6-[2-(trioxidanylsulfanyl)ethylamino]-1,3,5-triazin-2-yl]amino]pyrimidin-4-yl]amino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]butanedioic acid?

The IUPAC name of 2-[[4-[[2-[[4-(1,2-dicarboxyethylamino)-6-[2-(trioxidanylsulfanyl)ethylamino]-1,3,5-triazin-2-yl]amino]pyrimidin-4-yl]amino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]butanedioic acid (CID 58683227) is 2-[[4-[[2-[[4-(1,2-dicarboxyethylamino)-6-[2-(trioxidanylsulfanyl)ethylamino]-1,3,5-triazin-2-yl]amino]pyrimidin-4-yl]amino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]butanedioic acid.

What is the SMILES notation for 2-[[4-[[2-[[4-(1,2-dicarboxyethylamino)-6-[2-(trioxidanylsulfanyl)ethylamino]-1,3,5-triazin-2-yl]amino]pyrimidin-4-yl]amino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]butanedioic acid?

The canonical SMILES for 2-[[4-[[2-[[4-(1,2-dicarboxyethylamino)-6-[2-(trioxidanylsulfanyl)ethylamino]-1,3,5-triazin-2-yl]amino]pyrimidin-4-yl]amino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]butanedioic acid is O=C(O)CC(Nc1nc(NCCS(=O)(=O)O)nc(Nc2ccnc(Nc3nc(NCCSOOO)nc(NC(CC(=O)O)C(=O)O)n3)n2)n1)C(=O)O.

What is the InChIKey of 2-[[4-[[2-[[4-(1,2-dicarboxyethylamino)-6-[2-(trioxidanylsulfanyl)ethylamino]-1,3,5-triazin-2-yl]amino]pyrimidin-4-yl]amino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]butanedioic acid?

The InChIKey is VNSLWCODRCEXLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N14O14S2/c37-12(38)7-9(14(41)42)26-19-32-18(25-4-6-52(46,47)48)33-21(35-19)29-11-1-2-23-16(28-11)30-22-34-17(24-3-5-51-50-49-45)31-20(36-22)27-10(15(43)44)8-13(39)40/h1-2,9-10,45H,3-8H2,(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,46,47,48)(H6,23,24,25,26,27,28,29,30,31,32,33,34,35,36).

What are the key properties of 2-[[4-[[2-[[4-(1,2-dicarboxyethylamino)-6-[2-(trioxidanylsulfanyl)ethylamino]-1,3,5-triazin-2-yl]amino]pyrimidin-4-yl]amino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]butanedioic acid?

2-[[4-[[2-[[4-(1,2-dicarboxyethylamino)-6-[2-(trioxidanylsulfanyl)ethylamino]-1,3,5-triazin-2-yl]amino]pyrimidin-4-yl]amino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]butanedioic acid has a molecular weight of 776.68 g/mol, XLogP of -1.21, 24 rotatable bonds, 12 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[2-[[4-(1,2-dicarboxyethylamino)-6-[2-(trioxidanylsulfanyl)ethylamino]-1,3,5-triazin-2-yl]amino]pyrimidin-4-yl]amino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]butanedioic acid is sourced from PubChem (CID 58683227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).