3-[[4-[2-[[4-(2-carboxyethylsulfanyl)-6-(ethylamino)-1,3,5-triazin-2-yl]amino]ethylamino]-6-methyl-1,3,5-triazin-2-yl]sulfanyl]propanoic acid;ethane

C19H31N9O4S2 — CID 145028945

IUPAC3-[[4-[2-[[4-(2-carboxyethylsulfanyl)-6-(ethylamino)-1,3,5-triazin-2-yl]amino]ethylamino]-6-methyl-1,3,5-triazin-2-yl]sulfanyl]propanoic acid;ethane
SMILESCC.CCNc1nc(NCCNc2nc(C)nc(SCCC(=O)O)n2)nc(SCCC(=O)O)n1
InChIInChI=1S/C17H25N9O4S2.C2H6/c1-3-18-13-23-15(26-17(24-13)32-9-5-12(29)30)20-7-6-19-14-21-10(2)22-16(25-14)31-8-4-11(27)28;1-2/h3-9H2,1-2H3,(H,27,28)(H,29,30)(H,19,21,22,25)(H2,18,20,23,24,26);1-2H3
InChIKeyUQSLGEFCWATBPN-UHFFFAOYSA-N
MW513.65 g/mol
LogP2.48
Rot. Bonds15

About 3-[[4-[2-[[4-(2-carboxyethylsulfanyl)-6-(ethylamino)-1,3,5-triazin-2-yl]amino]ethylamino]-6-methyl-1,3,5-triazin-2-yl]sulfanyl]propanoic acid;ethane

3-[[4-[2-[[4-(2-carboxyethylsulfanyl)-6-(ethylamino)-1,3,5-triazin-2-yl]amino]ethylamino]-6-methyl-1,3,5-triazin-2-yl]sulfanyl]propanoic acid;ethane (PubChem CID 145028945) has the molecular formula C19H31N9O4S2 and a molecular weight of 513.65 g/mol. Its IUPAC name is 3-[[4-[2-[[4-(2-carboxyethylsulfanyl)-6-(ethylamino)-1,3,5-triazin-2-yl]amino]ethylamino]-6-methyl-1,3,5-triazin-2-yl]sulfanyl]propanoic acid;ethane.

Molecular Properties

Compound Name3-[[4-[2-[[4-(2-carboxyethylsulfanyl)-6-(ethylamino)-1,3,5-triazin-2-yl]amino]ethylamino]-6-methyl-1,3,5-triazin-2-yl]sulfanyl]propanoic acid;ethane
PubChem CID145028945
Molecular FormulaC19H31N9O4S2
Molecular Weight513.65 g/mol
Exact Mass513.19
IUPAC Name3-[[4-[2-[[4-(2-carboxyethylsulfanyl)-6-(ethylamino)-1,3,5-triazin-2-yl]amino]ethylamino]-6-methyl-1,3,5-triazin-2-yl]sulfanyl]propanoic acid;ethane
SMILESCC.CCNc1nc(NCCNc2nc(C)nc(SCCC(=O)O)n2)nc(SCCC(=O)O)n1
InChIInChI=1S/C17H25N9O4S2.C2H6/c1-3-18-13-23-15(26-17(24-13)32-9-5-12(29)30)20-7-6-19-14-21-10(2)22-16(25-14)31-8-4-11(27)28;1-2/h3-9H2,1-2H3,(H,27,28)(H,29,30)(H,19,21,22,25)(H2,18,20,23,24,26);1-2H3
InChIKeyUQSLGEFCWATBPN-UHFFFAOYSA-N
XLogP2.48
TPSA188.03 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.65
LogP ≤ 52.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[[4-[2-[[4-(2-carboxyethylsulfanyl)-6-(ethylamino)-1,3,5-triazin-2-yl]amino]ethylamino]-6-methyl-1,3,5-triazin-2-yl]sulfanyl]propanoic acid;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-[[4-(2-carboxyethylsulfanyl)-6-(ethylamino)-1,3,5-triazin-2-yl]amino]ethylamino]-6-methyl-1,3,5-triazin-2-yl]sulfanyl]propanoic acid;ethane?
The IUPAC name of 3-[[4-[2-[[4-(2-carboxyethylsulfanyl)-6-(ethylamino)-1,3,5-triazin-2-yl]amino]ethylamino]-6-methyl-1,3,5-triazin-2-yl]sulfanyl]propanoic acid;ethane (CID 145028945) is 3-[[4-[2-[[4-(2-carboxyethylsulfanyl)-6-(ethylamino)-1,3,5-triazin-2-yl]amino]ethylamino]-6-methyl-1,3,5-triazin-2-yl]sulfanyl]propanoic acid;ethane.
What is the SMILES notation for 3-[[4-[2-[[4-(2-carboxyethylsulfanyl)-6-(ethylamino)-1,3,5-triazin-2-yl]amino]ethylamino]-6-methyl-1,3,5-triazin-2-yl]sulfanyl]propanoic acid;ethane?
The canonical SMILES for 3-[[4-[2-[[4-(2-carboxyethylsulfanyl)-6-(ethylamino)-1,3,5-triazin-2-yl]amino]ethylamino]-6-methyl-1,3,5-triazin-2-yl]sulfanyl]propanoic acid;ethane is CC.CCNc1nc(NCCNc2nc(C)nc(SCCC(=O)O)n2)nc(SCCC(=O)O)n1.
What is the InChIKey of 3-[[4-[2-[[4-(2-carboxyethylsulfanyl)-6-(ethylamino)-1,3,5-triazin-2-yl]amino]ethylamino]-6-methyl-1,3,5-triazin-2-yl]sulfanyl]propanoic acid;ethane?
The InChIKey is UQSLGEFCWATBPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N9O4S2.C2H6/c1-3-18-13-23-15(26-17(24-13)32-9-5-12(29)30)20-7-6-19-14-21-10(2)22-16(25-14)31-8-4-11(27)28;1-2/h3-9H2,1-2H3,(H,27,28)(H,29,30)(H,19,21,22,25)(H2,18,20,23,24,26);1-2H3.
What are the key properties of 3-[[4-[2-[[4-(2-carboxyethylsulfanyl)-6-(ethylamino)-1,3,5-triazin-2-yl]amino]ethylamino]-6-methyl-1,3,5-triazin-2-yl]sulfanyl]propanoic acid;ethane?
3-[[4-[2-[[4-(2-carboxyethylsulfanyl)-6-(ethylamino)-1,3,5-triazin-2-yl]amino]ethylamino]-6-methyl-1,3,5-triazin-2-yl]sulfanyl]propanoic acid;ethane has a molecular weight of 513.65 g/mol, XLogP of 2.48, 15 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-[[4-(2-carboxyethylsulfanyl)-6-(ethylamino)-1,3,5-triazin-2-yl]amino]ethylamino]-6-methyl-1,3,5-triazin-2-yl]sulfanyl]propanoic acid;ethane is sourced from PubChem (CID 145028945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).