Cystocin
PubChem CID
139586745
Structure
Molecular Formula
Synonyms
- Cystocin
- CHEBI:227444
- 3'-(S-Methylcysteinyl)-3'-amino-3'-deoxy-N,N-dimethyladenosine
- (2R)-2-amino-N-[(3S,4R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-methylsulanylpropanamide
Molecular Weight
411.5 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2019-11-04
- Modify:2024-12-07
Description
Cystocin is a 3'-deoxyribonucleoside and a member of purines.
(2R)-2-amino-N-[(3S,4R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-methylsulfanylpropanamide has been reported in Streptomyces with data available.
Chemical Structure Depiction
(2R)-2-amino-N-[(3S,4R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-methylsulfanylpropanamide
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)
InChI=1S/C16H25N7O4S/c1-22(2)13-11-14(19-6-18-13)23(7-20-11)16-12(25)10(9(4-24)27-16)21-15(26)8(17)5-28-3/h6-10,12,16,24-25H,4-5,17H2,1-3H3,(H,21,26)/t8-,9?,10+,12+,16?/m0/s1
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
INAIUCSAMKOUMV-MYIMGPFRSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
CN(C)C1=NC=NC2=C1N=CN2C3[C@@H]([C@@H](C(O3)CO)NC(=O)[C@H](CSC)N)O
Computed by OEChem 2.3.0 (PubChem release 2021.05.07)
C16H25N7O4S
Computed by PubChem 2.1 (PubChem release 2021.05.07)
- 3'-(S-methylcysteinyl)-3'-amino-3'-deoxy-N,N-dimethyladenosine
- cystocin
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
411.5 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3
Property Value
-1.2
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
10
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
7
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
411.16887348 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
411.16887348 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
177Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
28
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
545
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
3
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
2
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 2019.06.18)
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Same Connectivity Count
Same Parent, Connectivity Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
The LOTUS Initiative for Open Natural Products Research: frozen dataset union wikidata (with metadata) | DOI:10.5281/zenodo.5794106
- ChEBI
- LOTUS - the natural products occurrence databaseLICENSEThe code for LOTUS is released under the GNU General Public License v3.0.https://lotus.nprod.net/(2R)-2-amino-N-[(3S,4R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-methylsulfanylpropanamidehttps://www.wikidata.org/wiki/Q77513449LOTUS Treehttps://lotus.naturalproducts.net/
- Metabolomics Workbench
- Wikidata
- PubChem
- Medical Subject Headings (MeSH)LICENSEWorks produced by the U.S. government are not subject to copyright protection in the United States. Any such works found on National Library of Medicine (NLM) Web sites may be freely used or reproduced without permission in the U.S.https://www.nlm.nih.gov/copyright.html
- The Natural Products AtlasLICENSEThe Natural Products Atlas is licensed under a Creative Commons Attribution 4.0 International License.https://www.npatlas.org/termsThe Natural Products Atlas Classificationhttps://www.npatlas.org/
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
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