EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	0YK15S31J3

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

0YK15S31J3


InChI Key	WOLQREOUPKZMEX-UHFFFAOYSA-N
Smiles	NC1=NC(=O)c2nc(CNc3ccc(cc3)C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)cnc2N1
InChI	InChI=1S/C29H33N9O12/c30-29-37-23-22(25(44)38-29)33-15(12-32-23)11-31-14-3-1-13(2-4-14)24(43)36-18(28(49)50)6-9-20(40)34-16(26(45)46)5-8-19(39)35-17(27(47)48)7-10-21(41)42/h1-4,12,16-18,31H,5-11H2,(H,34,40)(H,35,39)(H,36,43)(H,41,42)(H,45,46)(H,47,48)(H,49,50)(H3,30,32,37,38,44)

InChI Key

WOLQREOUPKZMEX-UHFFFAOYSA-N

Smiles

NC1=NC(=O)c2nc(CNc3ccc(cc3)C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)cnc2N1

InChI

InChI=1S/C29H33N9O12/c30-29-37-23-22(25(44)38-29)33-15(12-32-23)11-31-14-3-1-13(2-4-14)24(43)36-18(28(49)50)6-9-20(40)34-16(26(45)46)5-8-19(39)35-17(27(47)48)7-10-21(41)42/h1-4,12,16-18,31H,5-11H2,(H,34,40)(H,35,39)(H,36,43)(H,41,42)(H,45,46)(H,47,48)(H,49,50)(H3,30,32,37,38,44)

Property Name	Value
Molecular Formula	C29H33N9O12
Molecular Weight	699.22
AlogP	0.58
Hydrogen Bond Acceptor	13.0
Hydrogen Bond Donor	11.0
Number of Rotational Bond	19.0
Polar Surface Area	354.05
Heavy Atoms	50.0

Property Name

Value

Molecular Formula

C29H33N9O12

Molecular Weight

699.22

AlogP

0.58

Hydrogen Bond Acceptor

13.0

Hydrogen Bond Donor

11.0

Number of Rotational Bond

19.0

Polar Surface Area

354.05

Heavy Atoms

50.0

Resources	Reference
CAS NUMBER	89-38-3
NORMAN SUSDAT
FDA SRS	0YK15S31J3

Resources

Reference

CAS NUMBER

89-38-3

NORMAN SUSDAT

FDA SRS

0YK15S31J3

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

PTEROPTERIN

Structure

Physicochemical Descriptors

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