EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	0Q580U88V8
EPA CompTox	DTXSID7037264

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

0Q580U88V8

EPA CompTox

DTXSID7037264


InChI Key	RYSMHWILUNYBFW-GRIPGOBMSA-N
Smiles	CN(C)c1ncnc2c1ncn2C1OC(CO)C(N)C1O
InChI	InChI=1S/C12H18N6O3/c1-17(2)10-8-11(15-4-14-10)18(5-16-8)12-9(20)7(13)6(3-19)21-12/h4-7,9,12,19-20H,3,13H2,1-2H3/t6-,7-,9-,12+/m1/s1

InChI Key

RYSMHWILUNYBFW-GRIPGOBMSA-N

Smiles

CN(C)c1ncnc2c1ncn2C1OC(CO)C(N)C1O

InChI

InChI=1S/C12H18N6O3/c1-17(2)10-8-11(15-4-14-10)18(5-16-8)12-9(20)7(13)6(3-19)21-12/h4-7,9,12,19-20H,3,13H2,1-2H3/t6-,7-,9-,12+/m1/s1

Property Name	Value
Molecular Formula	C12H18N6O3
Molecular Weight	294.14
AlogP	-1.53
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	122.55
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C12H18N6O3

Molecular Weight

294.14

AlogP

-1.53

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

3.0

Polar Surface Area

122.55

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	58-60-6
NORMAN SUSDAT
FDA SRS	0Q580U88V8
PubChem	6020
ChemSpider	1541.0

Resources

Reference

CAS NUMBER

58-60-6

NORMAN SUSDAT

FDA SRS

0Q580U88V8

PubChem

6020

ChemSpider

1541.0

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, 2025, gkaf1251 Read...

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

Last update: Monday, 3 November 2025

PUROMYCIN AMINONUCLEOSIDE

Structure

Physicochemical Descriptors

Cross References