3-[[4-[2-(amino-ethyl-hydroxy-oxo-λ6-sulfanyl)ethyl-(2-hydroxyethyl)amino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]benzoic acid

C18H29N7O6S — CID 20578101

IUPAC3-[[4-[2-(amino-ethyl-hydroxy-oxo-λ6-sulfanyl)ethyl-(2-hydroxyethyl)amino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]benzoic acid
SMILESCCS(N)(=O)(O)CCN(CCO)c1nc(NCCO)nc(Nc2cccc(C(=O)O)c2)n1
InChIInChI=1S/C18H29N7O6S/c1-2-32(19,30,31)11-8-25(7-10-27)18-23-16(20-6-9-26)22-17(24-18)21-14-5-3-4-13(12-14)15(28)29/h3-5,12,26-27H,2,6-11H2,1H3,(H,28,29)(H3,19,30,31)(H2,20,21,22,23,24)
InChIKeyYIEYDGDMJUNQCE-UHFFFAOYSA-N
MW471.54 g/mol
LogP-0.30
Rot. Bonds13

About 3-[[4-[2-(amino-ethyl-hydroxy-oxo-λ6-sulfanyl)ethyl-(2-hydroxyethyl)amino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]benzoic acid

3-[[4-[2-(amino-ethyl-hydroxy-oxo-λ6-sulfanyl)ethyl-(2-hydroxyethyl)amino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]benzoic acid (PubChem CID 20578101) has the molecular formula C18H29N7O6S and a molecular weight of 471.54 g/mol. Its IUPAC name is 3-[[4-[2-(amino-ethyl-hydroxy-oxo-λ6-sulfanyl)ethyl-(2-hydroxyethyl)amino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[4-[2-(amino-ethyl-hydroxy-oxo-λ6-sulfanyl)ethyl-(2-hydroxyethyl)amino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]benzoic acid
PubChem CID20578101
Molecular FormulaC18H29N7O6S
Molecular Weight471.54 g/mol
Exact Mass471.19
IUPAC Name3-[[4-[2-(amino-ethyl-hydroxy-oxo-λ6-sulfanyl)ethyl-(2-hydroxyethyl)amino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]benzoic acid
SMILESCCS(N)(=O)(O)CCN(CCO)c1nc(NCCO)nc(Nc2cccc(C(=O)O)c2)n1
InChIInChI=1S/C18H29N7O6S/c1-2-32(19,30,31)11-8-25(7-10-27)18-23-16(20-6-9-26)22-17(24-18)21-14-5-3-4-13(12-14)15(28)29/h3-5,12,26-27H,2,6-11H2,1H3,(H,28,29)(H3,19,30,31)(H2,20,21,22,23,24)
InChIKeyYIEYDGDMJUNQCE-UHFFFAOYSA-N
XLogP-0.30
TPSA207.05 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.54
LogP ≤ 5-0.30
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-(amino-ethyl-hydroxy-oxo-λ6-sulfanyl)ethyl-(2-hydroxyethyl)amino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]benzoic acid?
The IUPAC name of 3-[[4-[2-(amino-ethyl-hydroxy-oxo-λ6-sulfanyl)ethyl-(2-hydroxyethyl)amino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]benzoic acid (CID 20578101) is 3-[[4-[2-(amino-ethyl-hydroxy-oxo-λ6-sulfanyl)ethyl-(2-hydroxyethyl)amino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]benzoic acid.
What is the SMILES notation for 3-[[4-[2-(amino-ethyl-hydroxy-oxo-λ6-sulfanyl)ethyl-(2-hydroxyethyl)amino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]benzoic acid?
The canonical SMILES for 3-[[4-[2-(amino-ethyl-hydroxy-oxo-λ6-sulfanyl)ethyl-(2-hydroxyethyl)amino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]benzoic acid is CCS(N)(=O)(O)CCN(CCO)c1nc(NCCO)nc(Nc2cccc(C(=O)O)c2)n1.
What is the InChIKey of 3-[[4-[2-(amino-ethyl-hydroxy-oxo-λ6-sulfanyl)ethyl-(2-hydroxyethyl)amino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]benzoic acid?
The InChIKey is YIEYDGDMJUNQCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N7O6S/c1-2-32(19,30,31)11-8-25(7-10-27)18-23-16(20-6-9-26)22-17(24-18)21-14-5-3-4-13(12-14)15(28)29/h3-5,12,26-27H,2,6-11H2,1H3,(H,28,29)(H3,19,30,31)(H2,20,21,22,23,24).
What are the key properties of 3-[[4-[2-(amino-ethyl-hydroxy-oxo-λ6-sulfanyl)ethyl-(2-hydroxyethyl)amino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]benzoic acid?
3-[[4-[2-(amino-ethyl-hydroxy-oxo-λ6-sulfanyl)ethyl-(2-hydroxyethyl)amino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]benzoic acid has a molecular weight of 471.54 g/mol, XLogP of -0.30, 13 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-(amino-ethyl-hydroxy-oxo-λ6-sulfanyl)ethyl-(2-hydroxyethyl)amino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]benzoic acid is sourced from PubChem (CID 20578101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).