EcoDrugPlus


Synonyms	Bisphosphocin (nu-3) Bisphosphocin nu-3 Bisphosphocin nu3 Nu-3
Status
Molecule Category	Free-form
UNII	8BK3483OW5

Synonyms

Bisphosphocin (nu-3)

Bisphosphocin nu-3

Bisphosphocin nu3

Nu-3

Status

Molecule Category

Free-form

UNII

8BK3483OW5


InChI Key	ZXQBUNYVGNOEBQ-ARFHVFGLSA-N
Smiles	CCCCOP(=O)(O)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1OP(=O)(O)OCCCC
InChI	InChI=1S/C18H32N2O11P2/c1-4-6-8-27-32(23,24)29-12-15-14(31-33(25,26)28-9-7-5-2)10-16(30-15)20-11-13(3)17(21)19-18(20)22/h11,14-16H,4-10,12H2,1-3H3,(H,23,24)(H,25,26)(H,19,21,22)/t14-,15+,16+/m0/s1

InChI Key

ZXQBUNYVGNOEBQ-ARFHVFGLSA-N

Smiles

CCCCOP(=O)(O)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1OP(=O)(O)OCCCC

InChI

InChI=1S/C18H32N2O11P2/c1-4-6-8-27-32(23,24)29-12-15-14(31-33(25,26)28-9-7-5-2)10-16(30-15)20-11-13(3)17(21)19-18(20)22/h11,14-16H,4-10,12H2,1-3H3,(H,23,24)(H,25,26)(H,19,21,22)/t14-,15+,16+/m0/s1

Property Name	Value
Molecular Formula	C18H32N2O11P2
Molecular Weight	514.41
AlogP	2.37
Hydrogen Bond Acceptor	10.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	14.0
Polar Surface Area	175.61
Molecular species	ACID
Aromatic Rings	1.0
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C18H32N2O11P2

Molecular Weight

514.41

AlogP

2.37

Hydrogen Bond Acceptor

10.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

14.0

Polar Surface Area

175.61

Molecular species

ACID

Aromatic Rings

1.0

Heavy Atoms

33.0

Resources	Reference
ChEMBL	CHEMBL4297360
DrugBank	DB16015
FDA SRS	8BK3483OW5
SureChEMBL	SCHEMBL958510
ZINC	ZINC000038456904

Resources

Reference

ChEMBL

DrugBank

FDA SRS

SureChEMBL

ZINC

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

NU-3

Structure

Physicochemical Descriptors

Cross References