(1-amino-3-aminooxypropan-2-yl) 2-[(4,6-diamino-1,3,5-triazin-2-yl)amino]acetate;dihydrochloride

C8H18Cl2N8O3 — CID 90665169

IUPAC(1-amino-3-aminooxypropan-2-yl) 2-[(4,6-diamino-1,3,5-triazin-2-yl)amino]acetate;dihydrochloride
SMILESCl.Cl.NCC(CON)OC(=O)CNc1nc(N)nc(N)n1
InChIInChI=1S/C8H16N8O3.2ClH/c9-1-4(3-18-12)19-5(17)2-13-8-15-6(10)14-7(11)16-8;;/h4H,1-3,9,12H2,(H5,10,11,13,14,15,16);2*1H
InChIKeyWAGHVSRZVXDIHB-UHFFFAOYSA-N
MW345.19 g/mol
LogP-1.95
Rot. Bonds7

About (1-amino-3-aminooxypropan-2-yl) 2-[(4,6-diamino-1,3,5-triazin-2-yl)amino]acetate;dihydrochloride

(1-amino-3-aminooxypropan-2-yl) 2-[(4,6-diamino-1,3,5-triazin-2-yl)amino]acetate;dihydrochloride (PubChem CID 90665169) has the molecular formula C8H18Cl2N8O3 and a molecular weight of 345.19 g/mol. Its IUPAC name is (1-amino-3-aminooxypropan-2-yl) 2-[(4,6-diamino-1,3,5-triazin-2-yl)amino]acetate;dihydrochloride.

Molecular Properties

Compound Name(1-amino-3-aminooxypropan-2-yl) 2-[(4,6-diamino-1,3,5-triazin-2-yl)amino]acetate;dihydrochloride
PubChem CID90665169
Molecular FormulaC8H18Cl2N8O3
Molecular Weight345.19 g/mol
Exact Mass344.09
IUPAC Name(1-amino-3-aminooxypropan-2-yl) 2-[(4,6-diamino-1,3,5-triazin-2-yl)amino]acetate;dihydrochloride
SMILESCl.Cl.NCC(CON)OC(=O)CNc1nc(N)nc(N)n1
InChIInChI=1S/C8H16N8O3.2ClH/c9-1-4(3-18-12)19-5(17)2-13-8-15-6(10)14-7(11)16-8;;/h4H,1-3,9,12H2,(H5,10,11,13,14,15,16);2*1H
InChIKeyWAGHVSRZVXDIHB-UHFFFAOYSA-N
XLogP-1.95
TPSA190.31 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.19
LogP ≤ 5-1.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-amino-3-aminooxypropan-2-yl) 2-[(4,6-diamino-1,3,5-triazin-2-yl)amino]acetate;dihydrochloride?
The IUPAC name of (1-amino-3-aminooxypropan-2-yl) 2-[(4,6-diamino-1,3,5-triazin-2-yl)amino]acetate;dihydrochloride (CID 90665169) is (1-amino-3-aminooxypropan-2-yl) 2-[(4,6-diamino-1,3,5-triazin-2-yl)amino]acetate;dihydrochloride.
What is the SMILES notation for (1-amino-3-aminooxypropan-2-yl) 2-[(4,6-diamino-1,3,5-triazin-2-yl)amino]acetate;dihydrochloride?
The canonical SMILES for (1-amino-3-aminooxypropan-2-yl) 2-[(4,6-diamino-1,3,5-triazin-2-yl)amino]acetate;dihydrochloride is Cl.Cl.NCC(CON)OC(=O)CNc1nc(N)nc(N)n1.
What is the InChIKey of (1-amino-3-aminooxypropan-2-yl) 2-[(4,6-diamino-1,3,5-triazin-2-yl)amino]acetate;dihydrochloride?
The InChIKey is WAGHVSRZVXDIHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N8O3.2ClH/c9-1-4(3-18-12)19-5(17)2-13-8-15-6(10)14-7(11)16-8;;/h4H,1-3,9,12H2,(H5,10,11,13,14,15,16);2*1H.
What are the key properties of (1-amino-3-aminooxypropan-2-yl) 2-[(4,6-diamino-1,3,5-triazin-2-yl)amino]acetate;dihydrochloride?
(1-amino-3-aminooxypropan-2-yl) 2-[(4,6-diamino-1,3,5-triazin-2-yl)amino]acetate;dihydrochloride has a molecular weight of 345.19 g/mol, XLogP of -1.95, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1-amino-3-aminooxypropan-2-yl) 2-[(4,6-diamino-1,3,5-triazin-2-yl)amino]acetate;dihydrochloride is sourced from PubChem (CID 90665169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).