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[(1R,2S,4S,5S)-4-[2-cyano-6-(methylamino)purin-9-yl]-2-phosphonooxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate

PubChem CID
44425066
Structure
[(1R,2S,4S,5S)-4-[2-cyano-6-(methylamino)purin-9-yl]-2-phosphonooxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate_small.png
[(1R,2S,4S,5S)-4-[2-cyano-6-(methylamino)purin-9-yl]-2-phosphonooxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate_3D_Structure.png
Molecular Formula
Synonyms
  • CHEMBL375682
  • BDBM50215402
  • (1''R,2''S,4''R,5''S)-phosphoric acid mono-[4-(2-cyano-6-methylaminopurin-9-yl)-1-phosphonooxymethyl-bicyclo[3.1.0]hex-2-yl]ester
Molecular Weight
460.28 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
  • Create:
    2009-11-19
  • Modify:
    2025-01-25

1 Structures

1.1 2D Structure

Chemical Structure Depiction
[(1R,2S,4S,5S)-4-[2-cyano-6-(methylamino)purin-9-yl]-2-phosphonooxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(1R,2S,4S,5S)-4-[2-cyano-6-(methylamino)purin-9-yl]-2-phosphonooxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)

2.1.2 InChI

InChI=1S/C14H18N6O8P2/c1-16-12-11-13(19-10(4-15)18-12)20(6-17-11)8-2-9(28-30(24,25)26)14(3-7(8)14)5-27-29(21,22)23/h6-9H,2-3,5H2,1H3,(H,16,18,19)(H2,21,22,23)(H2,24,25,26)/t7-,8+,9+,14+/m1/s1
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.3 InChIKey

AZMCJQGMBZKTHT-JWUFEOHASA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.4 SMILES

CNC1=C2C(=NC(=N1)C#N)N(C=N2)[C@H]3C[C@@H]([C@]4([C@@H]3C4)COP(=O)(O)O)OP(=O)(O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C14H18N6O8P2
Computed by PubChem 2.2 (PubChem release 2024.11.20)

2.3 Other Identifiers

2.3.1 ChEMBL ID

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
460.28 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3-AA
Property Value
-2.5
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
13
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
7
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
460.06613555 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
460.06613555 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
213 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
30
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
828
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
4
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2019.01.04)

5 Literature

5.1 Consolidated References

6 Biological Test Results

6.1 BioAssay Results

7 Classification

7.1 ChEMBL Target Tree

7.2 MolGenie Organic Chemistry Ontology

8 Information Sources

  1. ChEMBL
    LICENSE
    Access to the web interface of ChEMBL is made under the EBI's Terms of Use (http://www.ebi.ac.uk/Information/termsofuse.html). The ChEMBL data is made available on a Creative Commons Attribution-Share Alike 3.0 Unported License (http://creativecommons.org/licenses/by-sa/3.0/).
    http://www.ebi.ac.uk/Information/termsofuse.html
  2. PubChem
  3. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
CONTENTS