[(4,6-diamino-1,3,5-triazin-2-yl)-(hydroxymethyl)amino]methanol;hydrate

C5H12N6O3 — CID 139928356

IUPAC[(4,6-diamino-1,3,5-triazin-2-yl)-(hydroxymethyl)amino]methanol;hydrate
SMILESNc1nc(N)nc(N(CO)CO)n1.O
InChIInChI=1S/C5H10N6O2.H2O/c6-3-8-4(7)10-5(9-3)11(1-12)2-13;/h12-13H,1-2H2,(H4,6,7,8,9,10);1H2
InChIKeyMPMFSLAUKSWPLL-UHFFFAOYSA-N
MW204.19 g/mol
LogP-3.08
Rot. Bonds3

About [(4,6-diamino-1,3,5-triazin-2-yl)-(hydroxymethyl)amino]methanol;hydrate

[(4,6-diamino-1,3,5-triazin-2-yl)-(hydroxymethyl)amino]methanol;hydrate (PubChem CID 139928356) has the molecular formula C5H12N6O3 and a molecular weight of 204.19 g/mol. Its IUPAC name is [(4,6-diamino-1,3,5-triazin-2-yl)-(hydroxymethyl)amino]methanol;hydrate.

Molecular Properties

Compound Name[(4,6-diamino-1,3,5-triazin-2-yl)-(hydroxymethyl)amino]methanol;hydrate
PubChem CID139928356
Molecular FormulaC5H12N6O3
Molecular Weight204.19 g/mol
Exact Mass204.10
IUPAC Name[(4,6-diamino-1,3,5-triazin-2-yl)-(hydroxymethyl)amino]methanol;hydrate
SMILESNc1nc(N)nc(N(CO)CO)n1.O
InChIInChI=1S/C5H10N6O2.H2O/c6-3-8-4(7)10-5(9-3)11(1-12)2-13;/h12-13H,1-2H2,(H4,6,7,8,9,10);1H2
InChIKeyMPMFSLAUKSWPLL-UHFFFAOYSA-N
XLogP-3.08
TPSA165.91 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.19
LogP ≤ 5-3.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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 [(4,6-diamino-1,3,5-triazin-2-yl)-(hydroxymethyl)amino]methanol;hydrate?
The IUPAC name of [(4,6-diamino-1,3,5-triazin-2-yl)-(hydroxymethyl)amino]methanol;hydrate (CID 139928356) is [(4,6-diamino-1,3,5-triazin-2-yl)-(hydroxymethyl)amino]methanol;hydrate.
What is the SMILES notation for [(4,6-diamino-1,3,5-triazin-2-yl)-(hydroxymethyl)amino]methanol;hydrate?
The canonical SMILES for [(4,6-diamino-1,3,5-triazin-2-yl)-(hydroxymethyl)amino]methanol;hydrate is Nc1nc(N)nc(N(CO)CO)n1.O.
What is the InChIKey of [(4,6-diamino-1,3,5-triazin-2-yl)-(hydroxymethyl)amino]methanol;hydrate?
The InChIKey is MPMFSLAUKSWPLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10N6O2.H2O/c6-3-8-4(7)10-5(9-3)11(1-12)2-13;/h12-13H,1-2H2,(H4,6,7,8,9,10);1H2.
What are the key properties of [(4,6-diamino-1,3,5-triazin-2-yl)-(hydroxymethyl)amino]methanol;hydrate?
[(4,6-diamino-1,3,5-triazin-2-yl)-(hydroxymethyl)amino]methanol;hydrate has a molecular weight of 204.19 g/mol, XLogP of -3.08, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4,6-diamino-1,3,5-triazin-2-yl)-(hydroxymethyl)amino]methanol;hydrate is sourced from PubChem (CID 139928356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).