Adenosine 5'-(alpha-thio)diphospho-5'-ribofuranosylnicotinamide
PubChem CID
146118
Structure
Molecular Formula
Synonyms
- NAD(S)
- Adenosine 5'-(alpha-thio)diphospho-5'-ribofuranosylnicotinamide
- 90024-63-8
- DTXSID20238000
- [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(4-nitroanilino)purin-9-yl]oxolan-2-yl]methyl 2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetate
Molecular Weight
636.6 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2005-08-08
- Modify:2025-01-18
Chemical Structure Depiction
Conformer generation is disallowed since too flexible
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(4-nitroanilino)purin-9-yl]oxolan-2-yl]methyl 2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C28H28N8O10/c37-20(10-30-28(41)45-12-16-4-2-1-3-5-16)29-11-21(38)44-13-19-23(39)24(40)27(46-19)35-15-33-22-25(31-14-32-26(22)35)34-17-6-8-18(9-7-17)36(42)43/h1-9,14-15,19,23-24,27,39-40H,10-13H2,(H,29,37)(H,30,41)(H,31,32,34)/t19-,23-,24-,27-/m1/s1
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
QUXBVBLKTAPCJD-GVDONAMHSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
C1=CC=C(C=C1)COC(=O)NCC(=O)NCC(=O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)NC5=CC=C(C=C5)[N+](=O)[O-])O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C28H28N8O10
Computed by PubChem 2.2 (PubChem release 2021.10.14)
90024-63-8
- adenosine 5'-(alpha-thio)diphospho-5'-ribofuranosylnicotinamide
- NAD(S)
- NAD(S)
- Adenosine 5'-(alpha-thio)diphospho-5'-ribofuranosylnicotinamide
- 90024-63-8
- DTXSID20238000
- [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(4-nitroanilino)purin-9-yl]oxolan-2-yl]methyl 2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetate
- Adenosine, N-((phenylmethoxy)carbonyl)glycylglycyl-N-(4-nitrophenyl)-, (S)-
- DTXCID00160491
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
636.6 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3
Property Value
1.6
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
14
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
13
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
636.19283912 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
636.19283912 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
245 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
46
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1050
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
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 2021.10.14)
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Similar Compounds (2D)
Similar Conformers (3D)
Same Count
- ChemIDplusAdenosine 5'-(alpha-thio)diphospho-5'-ribofuranosylnicotinamidehttps://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0090024638ChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- EPA DSSToxAdenosine 5'-(alpha-thio)diphospho-5'-ribofuranosylnicotinamidehttps://comptox.epa.gov/dashboard/DTXSID20238000CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- WikidataAdenosine 5'-(alpha-thio)diphospho-5'-ribofuranosylnicotinamidehttps://www.wikidata.org/wiki/Q83120262
- 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.htmladenosine 5'-(alpha-thio)diphospho-5'-ribofuranosylnicotinamidehttps://www.ncbi.nlm.nih.gov/mesh/67041808
CONTENTS