EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
UNII	3Y998EB9RG
EPA CompTox	DTXSID40233092

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

UNII

3Y998EB9RG

EPA CompTox

DTXSID40233092


InChI Key	YNQBQYASRYRNRY-UHFFFAOYSA-N
Smiles	O=P(O)(O)O.N=1C(=NC(N)=C2N=C(C(=NC12)C(C)C)C(C)C)N
InChI	InChI=1/C12H18N6.H3O4P/c1-5(2)7-8(6(3)4)16-11-9(15-7)10(13)17-12(14)18-11;1-5(2,3)4/h5-6H,1-4H3,(H4,13,14,16,17,18);(H3,1,2,3,4)

InChI Key

YNQBQYASRYRNRY-UHFFFAOYSA-N

Smiles

O=P(O)(O)O.N=1C(=NC(N)=C2N=C(C(=NC12)C(C)C)C(C)C)N

InChI

InChI=1/C12H18N6.H3O4P/c1-5(2)7-8(6(3)4)16-11-9(15-7)10(13)17-12(14)18-11;1-5(2,3)4/h5-6H,1-4H3,(H4,13,14,16,17,18);(H3,1,2,3,4)

Property Name	Value
Molecular Formula	C12H18N6
Molecular Weight	344.14
AlogP	0.73
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	6.0
Number of Rotational Bond	2.0
Polar Surface Area	182.09
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C12H18N6

Molecular Weight

344.14

AlogP

0.73

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

6.0

Number of Rotational Bond

2.0

Polar Surface Area

182.09

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	84176-65-8
NORMAN SUSDAT
FDA SRS	3Y998EB9RG
PubChem	264001

Resources

Reference

CAS NUMBER

84176-65-8

NORMAN SUSDAT

FDA SRS

3Y998EB9RG

PubChem

264001

EcoDrug+ was developed under the PREMIER 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 EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

6,7-DIISOPROPYLPTERIDINE-2,4-DIAMINE PHOSPHATE

Structure

Physicochemical Descriptors

Cross References