EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID10185791

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID10185791


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70


InChI Key	LTHDXRBQYLHLTE-UHFFFAOYSA-N
Smiles	Nc1nc(nc(N)n1)N(CO)CO
InChI	InChI=1S/C5H10N6O2/c6-3-8-4(7)10-5(9-3)11(1-12)2-13/h12-13H,1-2H2,(H4,6,7,8,9,10)

InChI Key

LTHDXRBQYLHLTE-UHFFFAOYSA-N

Smiles

Nc1nc(nc(N)n1)N(CO)CO

InChI

InChI=1S/C5H10N6O2/c6-3-8-4(7)10-5(9-3)11(1-12)2-13/h12-13H,1-2H2,(H4,6,7,8,9,10)

Property Name	Value
Molecular Formula	C5H10N6O2
Molecular Weight	186.09
AlogP	-2.6
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	6.0
Number of Rotational Bond	3.0
Polar Surface Area	135.87
Molecular species	None
Aromatic Rings	1.0
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C5H10N6O2

Molecular Weight

186.09

AlogP

-2.6

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

6.0

Number of Rotational Bond

3.0

Polar Surface Area

135.87

Molecular species

None

Aromatic Rings

1.0

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	31962-32-0
NORMAN SUSDAT
PubChem	21893977
ChemSpider	10642717.0

Resources

Reference

CAS NUMBER

31962-32-0

NORMAN SUSDAT

PubChem

21893977

ChemSpider

10642717.0


PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

((4,6-DIAMINO-1,3,5-TRIAZIN-2-YL)IMINO)BISMETHANOL

Structure

Physicochemical Descriptors

Cross References