trisodium;4-arsonato-2-[(4,6-diamino-1,3,5-triazin-2-yl)amino]phenol;[3-[(4,6-diamino-1,3,5-triazin-2-yl)amino]-4-hydroxyphenyl]-hydroxyarsinate

C18H19As2N12Na3O8 — CID 135564241

IUPACtrisodium;4-arsonato-2-[(4,6-diamino-1,3,5-triazin-2-yl)amino]phenol;[3-[(4,6-diamino-1,3,5-triazin-2-yl)amino]-4-hydroxyphenyl]-hydroxyarsinate
SMILESNc1nc(N)nc(Nc2cc([As](=O)([O-])O)ccc2O)n1.Nc1nc(N)nc(Nc2cc([As](=O)([O-])[O-])ccc2O)n1.[Na+].[Na+].[Na+]
InChIInChI=1S/2C9H11AsN6O4.3Na/c2*11-7-14-8(12)16-9(15-7)13-5-3-4(10(18,19)20)1-2-6(5)17;;;/h2*1-3,17H,(H2,18,19,20)(H5,11,12,13,14,15,16);;;/q;;3*+1/p-3
InChIKeyYNYQGKLBTGETLI-UHFFFAOYSA-K
MW750.24 g/mol
LogP-14.79
Rot. Bonds6

About trisodium;4-arsonato-2-[(4,6-diamino-1,3,5-triazin-2-yl)amino]phenol;[3-[(4,6-diamino-1,3,5-triazin-2-yl)amino]-4-hydroxyphenyl]-hydroxyarsinate

trisodium;4-arsonato-2-[(4,6-diamino-1,3,5-triazin-2-yl)amino]phenol;[3-[(4,6-diamino-1,3,5-triazin-2-yl)amino]-4-hydroxyphenyl]-hydroxyarsinate (PubChem CID 135564241) has the molecular formula C18H19As2N12Na3O8 and a molecular weight of 750.24 g/mol. Its IUPAC name is trisodium;4-arsonato-2-[(4,6-diamino-1,3,5-triazin-2-yl)amino]phenol;[3-[(4,6-diamino-1,3,5-triazin-2-yl)amino]-4-hydroxyphenyl]-hydroxyarsinate.

Molecular Properties

Compound Nametrisodium;4-arsonato-2-[(4,6-diamino-1,3,5-triazin-2-yl)amino]phenol;[3-[(4,6-diamino-1,3,5-triazin-2-yl)amino]-4-hydroxyphenyl]-hydroxyarsinate
PubChem CID135564241
Molecular FormulaC18H19As2N12Na3O8
Molecular Weight750.24 g/mol
Exact Mass749.96
IUPAC Nametrisodium;4-arsonato-2-[(4,6-diamino-1,3,5-triazin-2-yl)amino]phenol;[3-[(4,6-diamino-1,3,5-triazin-2-yl)amino]-4-hydroxyphenyl]-hydroxyarsinate
SMILESNc1nc(N)nc(Nc2cc([As](=O)([O-])O)ccc2O)n1.Nc1nc(N)nc(Nc2cc([As](=O)([O-])[O-])ccc2O)n1.[Na+].[Na+].[Na+]
InChIInChI=1S/2C9H11AsN6O4.3Na/c2*11-7-14-8(12)16-9(15-7)13-5-3-4(10(18,19)20)1-2-6(5)17;;;/h2*1-3,17H,(H2,18,19,20)(H5,11,12,13,14,15,16);;;/q;;3*+1/p-3
InChIKeyYNYQGKLBTGETLI-UHFFFAOYSA-K
XLogP-14.79
TPSA369.49 Ų
H-Bond Donors9
H-Bond Acceptors19
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500750.24
LogP ≤ 5-14.79
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trisodium;4-arsonato-2-[(4,6-diamino-1,3,5-triazin-2-yl)amino]phenol;[3-[(4,6-diamino-1,3,5-triazin-2-yl)amino]-4-hydroxyphenyl]-hydroxyarsinate?
The IUPAC name of trisodium;4-arsonato-2-[(4,6-diamino-1,3,5-triazin-2-yl)amino]phenol;[3-[(4,6-diamino-1,3,5-triazin-2-yl)amino]-4-hydroxyphenyl]-hydroxyarsinate (CID 135564241) is trisodium;4-arsonato-2-[(4,6-diamino-1,3,5-triazin-2-yl)amino]phenol;[3-[(4,6-diamino-1,3,5-triazin-2-yl)amino]-4-hydroxyphenyl]-hydroxyarsinate.
What is the SMILES notation for trisodium;4-arsonato-2-[(4,6-diamino-1,3,5-triazin-2-yl)amino]phenol;[3-[(4,6-diamino-1,3,5-triazin-2-yl)amino]-4-hydroxyphenyl]-hydroxyarsinate?
The canonical SMILES for trisodium;4-arsonato-2-[(4,6-diamino-1,3,5-triazin-2-yl)amino]phenol;[3-[(4,6-diamino-1,3,5-triazin-2-yl)amino]-4-hydroxyphenyl]-hydroxyarsinate is Nc1nc(N)nc(Nc2cc([As](=O)([O-])O)ccc2O)n1.Nc1nc(N)nc(Nc2cc([As](=O)([O-])[O-])ccc2O)n1.[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;4-arsonato-2-[(4,6-diamino-1,3,5-triazin-2-yl)amino]phenol;[3-[(4,6-diamino-1,3,5-triazin-2-yl)amino]-4-hydroxyphenyl]-hydroxyarsinate?
The InChIKey is YNYQGKLBTGETLI-UHFFFAOYSA-K. The full InChI is InChI=1S/2C9H11AsN6O4.3Na/c2*11-7-14-8(12)16-9(15-7)13-5-3-4(10(18,19)20)1-2-6(5)17;;;/h2*1-3,17H,(H2,18,19,20)(H5,11,12,13,14,15,16);;;/q;;3*+1/p-3.
What are the key properties of trisodium;4-arsonato-2-[(4,6-diamino-1,3,5-triazin-2-yl)amino]phenol;[3-[(4,6-diamino-1,3,5-triazin-2-yl)amino]-4-hydroxyphenyl]-hydroxyarsinate?
trisodium;4-arsonato-2-[(4,6-diamino-1,3,5-triazin-2-yl)amino]phenol;[3-[(4,6-diamino-1,3,5-triazin-2-yl)amino]-4-hydroxyphenyl]-hydroxyarsinate has a molecular weight of 750.24 g/mol, XLogP of -14.79, 6 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;4-arsonato-2-[(4,6-diamino-1,3,5-triazin-2-yl)amino]phenol;[3-[(4,6-diamino-1,3,5-triazin-2-yl)amino]-4-hydroxyphenyl]-hydroxyarsinate is sourced from PubChem (CID 135564241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).