EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	ZC44YTI8KK
EPA CompTox	DTXSID4048307

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

ZC44YTI8KK

EPA CompTox

DTXSID4048307


InChI Key	VWWQXMAJTJZDQX-UYBVJOGSSA-N
Smiles	O=C2C3=Nc1cc(c(cc1N(C/3=NC(=O)N2)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c(ncnc45)N)C(O)C6O)C)C
InChI	InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1

InChI Key

VWWQXMAJTJZDQX-UYBVJOGSSA-N

Smiles

O=C2C3=Nc1cc(c(cc1N(C/3=NC(=O)N2)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c(ncnc45)N)C(O)C6O)C)C

InChI

InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1

Property Name	Value
Molecular Formula	C27H33N9O15P2
Molecular Weight	785.16
AlogP	-2.01
Hydrogen Bond Acceptor	22.0
Hydrogen Bond Donor	9.0
Number of Rotational Bond	13.0
Polar Surface Area	363.19
Heavy Atoms	53.0

Property Name

Value

Molecular Formula

C27H33N9O15P2

Molecular Weight

785.16

AlogP

-2.01

Hydrogen Bond Acceptor

22.0

Hydrogen Bond Donor

9.0

Number of Rotational Bond

13.0

Polar Surface Area

363.19

Heavy Atoms

53.0

Resources	Reference
CAS NUMBER	146-14-5
NORMAN SUSDAT
FDA SRS	ZC44YTI8KK
PubChem	643975
ChemSpider	559059.0

Resources

Reference

CAS NUMBER

146-14-5

NORMAN SUSDAT

FDA SRS

ZC44YTI8KK

PubChem

643975

ChemSpider

559059.0

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, 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

FLAVIN ADENINE DINUCLEOTIDE

Structure

Physicochemical Descriptors

Cross References