EcoDrugPlus


Synonyms	Fosmetpantotenate RE-024
Status
Molecule Category	Free-form
UNII	VA101M0K2F

Synonyms

Fosmetpantotenate

RE-024

Status

Molecule Category

Free-form

UNII

VA101M0K2F


InChI Key	HUWUHKIPYXWUPN-YVRVQSMLSA-N
Smiles	COC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(N[C@@H](C)C(=O)OC)Oc1ccccc1
InChI	InChI=1S/C20H31N2O9P/c1-14(19(26)29-5)22-32(27,31-15-9-7-6-8-10-15)30-13-20(2,3)17(24)18(25)21-12-11-16(23)28-4/h6-10,14,17,24H,11-13H2,1-5H3,(H,21,25)(H,22,27)/t14-,17-,32?/m0/s1

InChI Key

HUWUHKIPYXWUPN-YVRVQSMLSA-N

Smiles

COC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(N[C@@H](C)C(=O)OC)Oc1ccccc1

InChI

InChI=1S/C20H31N2O9P/c1-14(19(26)29-5)22-32(27,31-15-9-7-6-8-10-15)30-13-20(2,3)17(24)18(25)21-12-11-16(23)28-4/h6-10,14,17,24H,11-13H2,1-5H3,(H,21,25)(H,22,27)/t14-,17-,32?/m0/s1

Property Name	Value
Molecular Formula	C20H31N2O9P
Molecular Weight	474.45
AlogP	1.41
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	13.0
Polar Surface Area	149.49
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C20H31N2O9P

Molecular Weight

474.45

AlogP

1.41

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

13.0

Polar Surface Area

149.49

Molecular species

NEUTRAL

Aromatic Rings

1.0

Heavy Atoms

32.0

Resources	Reference
ChEMBL	CHEMBL3989938
FDA SRS	VA101M0K2F
SureChEMBL	SCHEMBL15346116

Resources

Reference

ChEMBL

CHEMBL3989938

FDA SRS

VA101M0K2F

SureChEMBL

SCHEMBL15346116

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

FOSMETPANTOTENATE

Structure

Physicochemical Descriptors

Cross References