EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	20R578ZX2B

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

20R578ZX2B


InChI Key	HMFQVNSGOYGSPO-NFSLGCCLSA-N
Smiles	CNC1C(O)C(O)C(CO)OC1OC2C(OC(C)C2(O)/C=N/NC(=O)c3ccncc3)OC4C(O)C(O)C(N=C(N)N)C(O)C4N=C(N)N
InChI	InChI=1S/C27H44N10O12/c1-9-27(45,8-34-37-22(44)10-3-5-33-6-4-10)21(49-23-14(32-2)18(42)15(39)11(7-38)47-23)24(46-9)48-20-13(36-26(30)31)16(40)12(35-25(28)29)17(41)19(20)43/h3-6,9,11-21,23-24,32,38-43,45H,7-8H2,1-2H3,(H4,28,29,35)(H4,30,31,36)/b37-34+

InChI Key

HMFQVNSGOYGSPO-NFSLGCCLSA-N

Smiles

CNC1C(O)C(O)C(CO)OC1OC2C(OC(C)C2(O)/C=N/NC(=O)c3ccncc3)OC4C(O)C(O)C(N=C(N)N)C(O)C4N=C(N)N

InChI

InChI=1S/C27H44N10O12/c1-9-27(45,8-34-37-22(44)10-3-5-33-6-4-10)21(49-23-14(32-2)18(42)15(39)11(7-38)47-23)24(46-9)48-20-13(36-26(30)31)16(40)12(35-25(28)29)17(41)19(20)43/h3-6,9,11-21,23-24,32,38-43,45H,7-8H2,1-2H3,(H4,28,29,35)(H4,30,31,36)/b37-34+

Property Name	Value
Molecular Formula	C27H44N10O12
Molecular Weight	700.31
AlogP	-6.25
Hydrogen Bond Acceptor	17.0
Hydrogen Bond Donor	14.0
Number of Rotational Bond	11.0
Polar Surface Area	369.04
Heavy Atoms	49.0

Property Name

Value

Molecular Formula

C27H44N10O12

Molecular Weight

700.31

AlogP

-6.25

Hydrogen Bond Acceptor

17.0

Hydrogen Bond Donor

14.0

Number of Rotational Bond

11.0

Polar Surface Area

369.04

Heavy Atoms

49.0

Resources	Reference
CAS NUMBER	4480-58-4
NORMAN SUSDAT
FDA SRS	20R578ZX2B

Resources

Reference

CAS NUMBER

4480-58-4

NORMAN SUSDAT

FDA SRS

20R578ZX2B

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

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