Cyclic 1,N(2)-propanodeoxyguanosine
PubChem CID
128650
Structure
Molecular Formula
Synonyms
- Cyclic 1,N(2)-propanodeoxyguanosine
- 85352-97-2
- C-1,N-Pdgu
- R-pro-dG
- DTXSID30234538
Molecular Weight
337.33 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2005-08-08
- Modify:2025-02-01
Chemical Structure Depiction
(6R,8R)-8-hydroxy-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methyl-5,6,7,8-tetrahydropyrimido[1,2-a]purin-10-one
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C14H19N5O5/c1-6-2-9(22)19-13(23)11-12(17-14(19)16-6)18(5-15-11)10-3-7(21)8(4-20)24-10/h5-10,20-22H,2-4H2,1H3,(H,16,17)/t6-,7+,8-,9-,10-/m1/s1
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
DKBDYPZFCQIHPX-JDDHQFAOSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
C[C@@H]1C[C@H](N2C(=O)C3=C(N=C2N1)N(C=N3)[C@H]4C[C@@H]([C@H](O4)CO)O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C14H19N5O5
Computed by PubChem 2.2 (PubChem release 2021.10.14)
85352-97-2
- C-1,N-PDGU
- cyclic 1,N(2)-propanodeoxyguanosine
- cyclic 1,N(2)-propanodeoxyguanosine, (6S-trans)-isomer
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
337.33 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
-1.1
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
337.13861872 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
337.13861872 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
132 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
24
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
560
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
5
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 2021.10.14)
MoNA ID
MS Category
Experimental
MS Type
LC-MS
Precursor Type
[M+H]+
Precursor m/z
338.145898825
Instrument
LTQ Orbitrap Fusion Tribrid, Thermo Scientfic
Ionization Mode
positive
Collision Energy
90
Top 5 Peaks
153.040649414062 1
179.05632019043 0.61
135.030075073242 0.54
178.07234954834 0.40
MoNA ID
MS Category
Experimental
MS Type
LC-MS
Precursor Type
[M+H]+
Precursor m/z
338.145898825
Instrument
LTQ Orbitrap Fusion Tribrid, Thermo Scientfic
Ionization Mode
positive
Collision Energy
80
Top 5 Peaks
153.040664672852 1
178.072326660156 0.92
179.05632019043 0.69
135.03010559082 0.42
136.050483703613 0.21
MoNA ID
MS Category
Experimental
MS Type
Other
MS Level
MS2
Precursor Type
[M+H]+
Precursor m/z
302.43901
Instrument
QTOF 6530, Agilent Technologies.
Instrument Type
QTOF
Ionization
ESI
Ionization Mode
positive
Collision Energy
40
Top 5 Peaks
178.07165 1
135.03022 0.29
204.08719 0.13
161.04605 0.12
License
CC BY 4.0
MoNA ID
MS Category
Experimental
MS Type
Other
MS Level
MS2
Precursor Type
[M+H]+
Precursor m/z
302.43901
Instrument
QTOF 6530, Agilent Technologies.
Instrument Type
QTOF
Ionization
ESI
Ionization Mode
positive
Collision Energy
20
Top 5 Peaks
177.99463 1
204.08778 0.32
135.02998 0.32
152.05622 0.27
License
CC BY 4.0
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Same Connectivity Count
Same Isotope Count
Same Parent, Connectivity Count
Same Parent, Isotope Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
- ChemIDplusCyclic 1,N(2)-propanodeoxyguanosinehttps://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0085352972ChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- EPA DSSToxCyclic 1,N(2)-propanodeoxyguanosinehttps://comptox.epa.gov/dashboard/DTXSID30234538CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- Japan Chemical Substance Dictionary (Nikkaji)
- MassBank of North America (MoNA)LICENSEThe content of the MoNA database is licensed under CC BY 4.0.https://mona.fiehnlab.ucdavis.edu/documentation/license
- WikidataCyclic 1,N(2)-propanodeoxyguanosinehttps://www.wikidata.org/wiki/Q83116333
- 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.htmlcyclic 1,N(2)-propanodeoxyguanosinehttps://www.ncbi.nlm.nih.gov/mesh/67060195
CONTENTS