EcoDrugPlus


Synonyms	Mbc-11
Status
Molecule Category	Free-form
UNII	4M53T688S5

Synonyms

Mbc-11

Status

Molecule Category

Free-form

UNII

4M53T688S5


InChI Key	HUIKCRXUQCSUJS-ZLRZYOKSSA-N
Smiles	CC(O)(P(=O)(O)O)P(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@@H](O)[C@@H]1O
InChI	InChI=1S/C11H20N3O14P3/c1-11(18,29(19,20)21)30(22,23)28-31(24,25)26-4-5-7(15)8(16)9(27-5)14-3-2-6(12)13-10(14)17/h2-3,5,7-9,15-16,18H,4H2,1H3,(H,22,23)(H,24,25)(H2,12,13,17)(H2,19,20,21)/t5-,7-,8+,9-,11?/m1/s1

InChI Key

HUIKCRXUQCSUJS-ZLRZYOKSSA-N

Smiles

CC(O)(P(=O)(O)O)P(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@@H](O)[C@@H]1O

InChI

InChI=1S/C11H20N3O14P3/c1-11(18,29(19,20)21)30(22,23)28-31(24,25)26-4-5-7(15)8(16)9(27-5)14-3-2-6(12)13-10(14)17/h2-3,5,7-9,15-16,18H,4H2,1H3,(H,22,23)(H,24,25)(H2,12,13,17)(H2,19,20,21)/t5-,7-,8+,9-,11?/m1/s1

Property Name	Value
Molecular Formula	C11H20N3O14P3
Molecular Weight	511.21
AlogP	-2.39
Hydrogen Bond Acceptor	13.0
Hydrogen Bond Donor	8.0
Number of Rotational Bond	8.0
Polar Surface Area	281.42
Molecular species	ACID
Aromatic Rings	1.0
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C11H20N3O14P3

Molecular Weight

511.21

AlogP

-2.39

Hydrogen Bond Acceptor

13.0

Hydrogen Bond Donor

8.0

Number of Rotational Bond

8.0

Polar Surface Area

281.42

Molecular species

ACID

Aromatic Rings

1.0

Heavy Atoms

31.0

Resources	Reference
ChEMBL	CHEMBL4802143
FDA SRS	4M53T688S5

Resources

Reference

ChEMBL

CHEMBL4802143

FDA SRS

4M53T688S5

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

MBC-11

Structure

Physicochemical Descriptors

Cross References