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

C10H20N6O7 — CID 160636294

IUPACacetic acid;[[4,6-bis[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]amino]methanol
SMILESCC(=O)O.OCNc1nc(N(CO)CO)nc(N(CO)CO)n1
InChIInChI=1S/C8H16N6O5.C2H4O2/c15-1-9-6-10-7(13(2-16)3-17)12-8(11-6)14(4-18)5-19;1-2(3)4/h15-19H,1-5H2,(H,9,10,11,12);1H3,(H,3,4)
InChIKeyRIOREGACARENDQ-UHFFFAOYSA-N
MW336.31 g/mol
LogP-3.26
Rot. Bonds8

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

acetic acid;[[4,6-bis[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]amino]methanol (PubChem CID 160636294) has the molecular formula C10H20N6O7 and a molecular weight of 336.31 g/mol. Its IUPAC name is acetic acid;[[4,6-bis[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]amino]methanol.

Molecular Properties

Compound Nameacetic acid;[[4,6-bis[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]amino]methanol
PubChem CID160636294
Molecular FormulaC10H20N6O7
Molecular Weight336.31 g/mol
Exact Mass336.14
IUPAC Nameacetic acid;[[4,6-bis[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]amino]methanol
SMILESCC(=O)O.OCNc1nc(N(CO)CO)nc(N(CO)CO)n1
InChIInChI=1S/C8H16N6O5.C2H4O2/c15-1-9-6-10-7(13(2-16)3-17)12-8(11-6)14(4-18)5-19;1-2(3)4/h15-19H,1-5H2,(H,9,10,11,12);1H3,(H,3,4)
InChIKeyRIOREGACARENDQ-UHFFFAOYSA-N
XLogP-3.26
TPSA195.63 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500336.31
LogP ≤ 5-3.26
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

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[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]amino]methanol?
The IUPAC name of acetic acid;[[4,6-bis[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]amino]methanol (CID 160636294) is acetic acid;[[4,6-bis[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]amino]methanol.
What is the SMILES notation for acetic acid;[[4,6-bis[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]amino]methanol?
The canonical SMILES for acetic acid;[[4,6-bis[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]amino]methanol is CC(=O)O.OCNc1nc(N(CO)CO)nc(N(CO)CO)n1.
What is the InChIKey of acetic acid;[[4,6-bis[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]amino]methanol?
The InChIKey is RIOREGACARENDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N6O5.C2H4O2/c15-1-9-6-10-7(13(2-16)3-17)12-8(11-6)14(4-18)5-19;1-2(3)4/h15-19H,1-5H2,(H,9,10,11,12);1H3,(H,3,4).
What are the key properties of acetic acid;[[4,6-bis[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]amino]methanol?
acetic acid;[[4,6-bis[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]amino]methanol has a molecular weight of 336.31 g/mol, XLogP of -3.26, 8 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;[[4,6-bis[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]amino]methanol is sourced from PubChem (CID 160636294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).