EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	K1PVR64RIF

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

K1PVR64RIF


InChI Key	NAQGHJTUZRHGAC-ZZZDFHIKSA-N
Smiles	[H][C@@](CC(O)=O)(N=C(O)C1=C(N)N(C=N1)[C@]1([H])O[C@]([H])(COP(O)(O)=O)[C@@]([H])(O)[C@@]1([H])O)C(O)=O;Nc1n(cnc1C(=O)N[C@@H](CC(O)=O)C(O)=O)[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O
InChI	InChI=1S/C13H19N4O12P/c14-10-7(11(22)16-4(13(23)24)1-6(18)19)15-3-17(10)12-9(21)8(20)5(29-12)2-28-30(25,26)27/h3-5,8-9,12,20-21H,1-2,14H2,(H,16,22)(H,18,19)(H,23,24)(H2,25,26,27)/t4-,5+,8+,9+,12+/m0/s1

InChI Key

NAQGHJTUZRHGAC-ZZZDFHIKSA-N

Smiles

[H][C@@](CC(O)=O)(N=C(O)C1=C(N)N(C=N1)[C@]1([H])O[C@]([H])(COP(O)(O)=O)[C@@]([H])(O)[C@@]1([H])O)C(O)=O;Nc1n(cnc1C(=O)N[C@@H](CC(O)=O)C(O)=O)[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O

InChI

InChI=1S/C13H19N4O12P/c14-10-7(11(22)16-4(13(23)24)1-6(18)19)15-3-17(10)12-9(21)8(20)5(29-12)2-28-30(25,26)27/h3-5,8-9,12,20-21H,1-2,14H2,(H,16,22)(H,18,19)(H,23,24)(H2,25,26,27)/t4-,5+,8+,9+,12+/m0/s1

Property Name	Value
Molecular Formula	C13H19N4O12P1
Molecular Weight	454.07
AlogP	-2.57
Hydrogen Bond Acceptor	11.0
Hydrogen Bond Donor	8.0
Number of Rotational Bond	9.0
Polar Surface Area	267.48
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C13H19N4O12P1

Molecular Weight

454.07

AlogP

-2.57

Hydrogen Bond Acceptor

11.0

Hydrogen Bond Donor

8.0

Number of Rotational Bond

9.0

Polar Surface Area

267.48

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	3031-95-6
NORMAN SUSDAT
FDA SRS	K1PVR64RIF

Resources

Reference

CAS NUMBER

3031-95-6

NORMAN SUSDAT

FDA SRS

K1PVR64RIF

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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Structure

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