EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID80240043

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID80240043


InChI Key	XOGFMGILOQRERI-HUROMRQRSA-N
Smiles	CC(C)C(=O)Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](COC3(c4ccccc4)c4ccccc4Oc4ccccc34)O2)c(=O)[nH]1
InChI	InChI=1S/C33H31N5O6/c1-19(2)30(40)36-32-35-29-28(31(41)37-32)34-18-38(29)27-16-23(39)26(44-27)17-42-33(20-10-4-3-5-11-20)21-12-6-8-14-24(21)43-25-15-9-7-13-22(25)33/h3-15,18-19,23,26-27,39H,16-17H2,1-2H3,(H2,35,36,37,40,41)/t23-,26+,27+/m0/s1

InChI Key

XOGFMGILOQRERI-HUROMRQRSA-N

Smiles

CC(C)C(=O)Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](COC3(c4ccccc4)c4ccccc4Oc4ccccc34)O2)c(=O)[nH]1

InChI

InChI=1S/C33H31N5O6/c1-19(2)30(40)36-32-35-29-28(31(41)37-32)34-18-38(29)27-16-23(39)26(44-27)17-42-33(20-10-4-3-5-11-20)21-12-6-8-14-24(21)43-25-15-9-7-13-22(25)33/h3-15,18-19,23,26-27,39H,16-17H2,1-2H3,(H2,35,36,37,40,41)/t23-,26+,27+/m0/s1

Property Name	Value
Molecular Formula	C33H31N5O6
Molecular Weight	593.23
AlogP	5.54
Hydrogen Bond Acceptor	10.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	7.0
Polar Surface Area	144.34
Heavy Atoms	44.0

Property Name

Value

Molecular Formula

C33H31N5O6

Molecular Weight

593.23

AlogP

5.54

Hydrogen Bond Acceptor

10.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

7.0

Polar Surface Area

144.34

Heavy Atoms

44.0

Resources	Reference
CAS NUMBER	93966-63-3
NORMAN SUSDAT
PubChem	56841333
ChemSpider	57270214.0

Resources

Reference

CAS NUMBER

93966-63-3

NORMAN SUSDAT

PubChem

56841333

ChemSpider

57270214.0

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...

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Last update: Monday, 3 November 2025

2'-DEOXY-N-(2-METHYL-1-OXOPROPYL)-5'-O-(9-PHENYL-9H-XANTHEN-9-YL)GUANOSINE

Structure

Physicochemical Descriptors

Cross References