acetic acid;[[4,6-bis(hydroxymethylamino)-1,3,5-triazin-2-yl]amino]methanol

C8H16N6O5 — CID 174674961

IUPACacetic acid;[[4,6-bis(hydroxymethylamino)-1,3,5-triazin-2-yl]amino]methanol
SMILESCC(=O)O.OCNc1nc(NCO)nc(NCO)n1
InChIInChI=1S/C6H12N6O3.C2H4O2/c13-1-7-4-10-5(8-2-14)12-6(11-4)9-3-15;1-2(3)4/h13-15H,1-3H2,(H3,7,8,9,10,11,12);1H3,(H,3,4)
InChIKeyRUWSJQWDMXRMSZ-UHFFFAOYSA-N
MW276.25 g/mol
LogP-1.95
Rot. Bonds6

About acetic acid;[[4,6-bis(hydroxymethylamino)-1,3,5-triazin-2-yl]amino]methanol

acetic acid;[[4,6-bis(hydroxymethylamino)-1,3,5-triazin-2-yl]amino]methanol (PubChem CID 174674961) has the molecular formula C8H16N6O5 and a molecular weight of 276.25 g/mol. Its IUPAC name is acetic acid;[[4,6-bis(hydroxymethylamino)-1,3,5-triazin-2-yl]amino]methanol.

Molecular Properties

Compound Nameacetic acid;[[4,6-bis(hydroxymethylamino)-1,3,5-triazin-2-yl]amino]methanol
PubChem CID174674961
Molecular FormulaC8H16N6O5
Molecular Weight276.25 g/mol
Exact Mass276.12
IUPAC Nameacetic acid;[[4,6-bis(hydroxymethylamino)-1,3,5-triazin-2-yl]amino]methanol
SMILESCC(=O)O.OCNc1nc(NCO)nc(NCO)n1
InChIInChI=1S/C6H12N6O3.C2H4O2/c13-1-7-4-10-5(8-2-14)12-6(11-4)9-3-15;1-2(3)4/h13-15H,1-3H2,(H3,7,8,9,10,11,12);1H3,(H,3,4)
InChIKeyRUWSJQWDMXRMSZ-UHFFFAOYSA-N
XLogP-1.95
TPSA172.75 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.25
LogP ≤ 5-1.95
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetic acid;[[4,6-bis(hydroxymethylamino)-1,3,5-triazin-2-yl]amino]methanol?
The IUPAC name of acetic acid;[[4,6-bis(hydroxymethylamino)-1,3,5-triazin-2-yl]amino]methanol (CID 174674961) is acetic acid;[[4,6-bis(hydroxymethylamino)-1,3,5-triazin-2-yl]amino]methanol.
What is the SMILES notation for acetic acid;[[4,6-bis(hydroxymethylamino)-1,3,5-triazin-2-yl]amino]methanol?
The canonical SMILES for acetic acid;[[4,6-bis(hydroxymethylamino)-1,3,5-triazin-2-yl]amino]methanol is CC(=O)O.OCNc1nc(NCO)nc(NCO)n1.
What is the InChIKey of acetic acid;[[4,6-bis(hydroxymethylamino)-1,3,5-triazin-2-yl]amino]methanol?
The InChIKey is RUWSJQWDMXRMSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N6O3.C2H4O2/c13-1-7-4-10-5(8-2-14)12-6(11-4)9-3-15;1-2(3)4/h13-15H,1-3H2,(H3,7,8,9,10,11,12);1H3,(H,3,4).
What are the key properties of acetic acid;[[4,6-bis(hydroxymethylamino)-1,3,5-triazin-2-yl]amino]methanol?
acetic acid;[[4,6-bis(hydroxymethylamino)-1,3,5-triazin-2-yl]amino]methanol has a molecular weight of 276.25 g/mol, XLogP of -1.95, 6 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;[[4,6-bis(hydroxymethylamino)-1,3,5-triazin-2-yl]amino]methanol is sourced from PubChem (CID 174674961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).