2-[[4-[bis(carboxymethyl)amino]-6-[[(hydroxyamino)methylamino]methoxysulfanyl]-1,3,5-triazin-2-yl]-(carboxymethyl)amino]acetic acid

C13H19N7O10S — CID 176777213

IUPAC2-[[4-[bis(carboxymethyl)amino]-6-[[(hydroxyamino)methylamino]methoxysulfanyl]-1,3,5-triazin-2-yl]-(carboxymethyl)amino]acetic acid
SMILESO=C(O)CN(CC(=O)O)c1nc(SOCNCNO)nc(N(CC(=O)O)CC(=O)O)n1
InChIInChI=1S/C13H19N7O10S/c21-7(22)1-19(2-8(23)24)11-16-12(20(3-9(25)26)4-10(27)28)18-13(17-11)31-30-6-14-5-15-29/h14-15,29H,1-6H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28)
InChIKeyZBRHECGOOFVQRL-UHFFFAOYSA-N
MW465.40 g/mol
LogP-2.67
Rot. Bonds16

About 2-[[4-[bis(carboxymethyl)amino]-6-[[(hydroxyamino)methylamino]methoxysulfanyl]-1,3,5-triazin-2-yl]-(carboxymethyl)amino]acetic acid

2-[[4-[bis(carboxymethyl)amino]-6-[[(hydroxyamino)methylamino]methoxysulfanyl]-1,3,5-triazin-2-yl]-(carboxymethyl)amino]acetic acid (PubChem CID 176777213) has the molecular formula C13H19N7O10S and a molecular weight of 465.40 g/mol. Its IUPAC name is 2-[[4-[bis(carboxymethyl)amino]-6-[[(hydroxyamino)methylamino]methoxysulfanyl]-1,3,5-triazin-2-yl]-(carboxymethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[4-[bis(carboxymethyl)amino]-6-[[(hydroxyamino)methylamino]methoxysulfanyl]-1,3,5-triazin-2-yl]-(carboxymethyl)amino]acetic acid
PubChem CID176777213
Molecular FormulaC13H19N7O10S
Molecular Weight465.40 g/mol
Exact Mass465.09
IUPAC Name2-[[4-[bis(carboxymethyl)amino]-6-[[(hydroxyamino)methylamino]methoxysulfanyl]-1,3,5-triazin-2-yl]-(carboxymethyl)amino]acetic acid
SMILESO=C(O)CN(CC(=O)O)c1nc(SOCNCNO)nc(N(CC(=O)O)CC(=O)O)n1
InChIInChI=1S/C13H19N7O10S/c21-7(22)1-19(2-8(23)24)11-16-12(20(3-9(25)26)4-10(27)28)18-13(17-11)31-30-6-14-5-15-29/h14-15,29H,1-6H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28)
InChIKeyZBRHECGOOFVQRL-UHFFFAOYSA-N
XLogP-2.67
TPSA247.87 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500465.40
LogP ≤ 5-2.67
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[bis(carboxymethyl)amino]-6-[[(hydroxyamino)methylamino]methoxysulfanyl]-1,3,5-triazin-2-yl]-(carboxymethyl)amino]acetic acid?
The IUPAC name of 2-[[4-[bis(carboxymethyl)amino]-6-[[(hydroxyamino)methylamino]methoxysulfanyl]-1,3,5-triazin-2-yl]-(carboxymethyl)amino]acetic acid (CID 176777213) is 2-[[4-[bis(carboxymethyl)amino]-6-[[(hydroxyamino)methylamino]methoxysulfanyl]-1,3,5-triazin-2-yl]-(carboxymethyl)amino]acetic acid.
What is the SMILES notation for 2-[[4-[bis(carboxymethyl)amino]-6-[[(hydroxyamino)methylamino]methoxysulfanyl]-1,3,5-triazin-2-yl]-(carboxymethyl)amino]acetic acid?
The canonical SMILES for 2-[[4-[bis(carboxymethyl)amino]-6-[[(hydroxyamino)methylamino]methoxysulfanyl]-1,3,5-triazin-2-yl]-(carboxymethyl)amino]acetic acid is O=C(O)CN(CC(=O)O)c1nc(SOCNCNO)nc(N(CC(=O)O)CC(=O)O)n1.
What is the InChIKey of 2-[[4-[bis(carboxymethyl)amino]-6-[[(hydroxyamino)methylamino]methoxysulfanyl]-1,3,5-triazin-2-yl]-(carboxymethyl)amino]acetic acid?
The InChIKey is ZBRHECGOOFVQRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N7O10S/c21-7(22)1-19(2-8(23)24)11-16-12(20(3-9(25)26)4-10(27)28)18-13(17-11)31-30-6-14-5-15-29/h14-15,29H,1-6H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28).
What are the key properties of 2-[[4-[bis(carboxymethyl)amino]-6-[[(hydroxyamino)methylamino]methoxysulfanyl]-1,3,5-triazin-2-yl]-(carboxymethyl)amino]acetic acid?
2-[[4-[bis(carboxymethyl)amino]-6-[[(hydroxyamino)methylamino]methoxysulfanyl]-1,3,5-triazin-2-yl]-(carboxymethyl)amino]acetic acid has a molecular weight of 465.40 g/mol, XLogP of -2.67, 16 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[bis(carboxymethyl)amino]-6-[[(hydroxyamino)methylamino]methoxysulfanyl]-1,3,5-triazin-2-yl]-(carboxymethyl)amino]acetic acid is sourced from PubChem (CID 176777213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).