EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	30M534A3CQ

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

30M534A3CQ


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70


InChI Key	YMXHPSHLTSZXKH-RVBZMBCESA-N
Smiles	O=C(ON1C(=O)CCC1=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=N2)O
InChI	InChI=1S/C14H19N3O5S/c18-10-5-6-11(19)17(10)22-12(20)4-2-1-3-9-13-8(7-23-9)15-14(21)16-13/h8-9,13H,1-7H2,(H2,15,16,21)/t8-,9-,13-/m0/s1

InChI Key

YMXHPSHLTSZXKH-RVBZMBCESA-N

Smiles

O=C(ON1C(=O)CCC1=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=N2)O

InChI

InChI=1S/C14H19N3O5S/c18-10-5-6-11(19)17(10)22-12(20)4-2-1-3-9-13-8(7-23-9)15-14(21)16-13/h8-9,13H,1-7H2,(H2,15,16,21)/t8-,9-,13-/m0/s1

Property Name	Value
Molecular Formula	C14H19N3O5S1
Molecular Weight	341.1
AlogP	0.52
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	108.3
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C14H19N3O5S1

Molecular Weight

341.1

AlogP

0.52

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

108.3

Molecular species

None

Aromatic Rings

0.0

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	35013-72-0
NORMAN SUSDAT
FDA SRS	30M534A3CQ
PubChem	6710714
ChemSpider	5142865.0

Resources

Reference

CAS NUMBER

35013-72-0

NORMAN SUSDAT

FDA SRS

30M534A3CQ

PubChem

6710714

ChemSpider

5142865.0


PREMIER has received funding from the 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 this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the 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 this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

(+)-BIOTIN N-HYDROXYSUCCINIMIDE ESTER

Structure

Physicochemical Descriptors

Cross References