EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	381Q4X082D
EPA CompTox	DTXSID001018921

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

381Q4X082D

EPA CompTox

DTXSID001018921


InChI Key	ACFIXJIJDZMPPO-NNYOXOHSSA-N
Smiles	C1C=CN(C=C1C(=O)N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C4N=CN=C5N)OP(=O)(O)O)O)O)O
InChI	InChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1

InChI Key

ACFIXJIJDZMPPO-NNYOXOHSSA-N

Smiles

C1C=CN(C=C1C(=O)N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C4N=CN=C5N)OP(=O)(O)O)O)O)O

InChI

InChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1

Property Name	Value
Molecular Formula	C21H30N7O17P3
Molecular Weight	745.09
AlogP	-1.52
Hydrogen Bond Acceptor	19.0
Hydrogen Bond Donor	10.0
Number of Rotational Bond	13.0
Polar Surface Area	365.14
Heavy Atoms	48.0

Property Name

Value

Molecular Formula

C21H30N7O17P3

Molecular Weight

745.09

AlogP

-1.52

Hydrogen Bond Acceptor

19.0

Hydrogen Bond Donor

10.0

Number of Rotational Bond

13.0

Polar Surface Area

365.14

Heavy Atoms

48.0

Resources	Reference
CAS NUMBER	53-57-6
NORMAN SUSDAT
FDA SRS	381Q4X082D
PubChem	5884
ChemSpider	17215925.0

Resources

Reference

CAS NUMBER

53-57-6

NORMAN SUSDAT

FDA SRS

381Q4X082D

PubChem

5884

ChemSpider

17215925.0

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

NADPH

Structure

Physicochemical Descriptors

Cross References