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Adenosine,5'-deoxy-5'-oxo- structure
Adenosine,5'-deoxy-5'-oxo- structure

Adenosine,5'-deoxy-5'-oxo-

Iupac Name:methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
CAS No.: 50-55-5
Molecular Weight:608.6787
Modify Date.: 2022-04-21 14:10
1. Names and Identifiers
1.1 Name
Adenosine,5'-deoxy-5'-oxo-
1.2 Synonyms

(2s,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carbaldehyde (2s,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-carbaldehyde 5-(6-amino-purin-9-yl)-3,4-dihydroxy-tetrahydro-furan-2-carbaldehyde 5′-Deoxy-5′-oxoadenosine 5''-dehydroadenosine 5'-dehydroadenosine 5''-deoxy-5''-oxoadenosine 5'-deoxy-5'-oxoadenosine 9-beta-d-ribo-pentodialdo-1,4-furanosyl-9h-purin-6-amine AC1L9EAE Adenine, 9-b-D-ribo-pentodialdo-1,4-furanosyl-(7CI,8CI) Adenine, 9-β-D-ribo-pentodialdo-1,4-furanosyl- Adenosine 5′-aldehyde Adenosine 5′-carboxaldehyde Adenosine 5'-aldehyde Adenosine 5'-carboxaldehyde Adenosine, 5′-deoxy-5′-oxo- adenosine, 5'-deoxy-5'-oxo- adenosine-5'-carboxaldehyde AKOS030589593 bdbm50051435 C11500 CHEBI:1958 chembl308037 NU007654

1.3 CAS No.
50-55-5
1.4 CID
5770
1.5 Molecular Formula
C21H28O4 (isomer)
1.6 Inchi
InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1
1.7 InChkey
QEVHRUUCFGRFIF-MDEJGZGSSA-N
1.8 Canonical Smiles
COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC
1.9 Isomers Smiles
CO[C@H]1[C@@H](C[C@@H]2CN3CCC4=C([C@H]3C[C@@H]2[C@@H]1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC
2. Properties
3.1 Density
1.56
3.1 Melting point
265℃ (dec.)
3.1 Boiling point
341.3°C at 760 mmHg
3.1 Refractive index
177 ° (C=1, DMF)
3.1 Flash Point
238.1°C
3.1 Precise Quality
608.27300
3.1 PSA
117.78000
3.1 logP
4.10900
3. Safety and Handling
4.1 Symbol
GHS07;
4.1 Signal Word
Warning
4.1 Risk Statements
R10;R36;R67
4.1 Safety Statements
S26
4.1 Packing Group
II
4.1 Hazard Declaration
H302
4.1 RIDADR
UN 1219
4.1 Caution Statement
P301 + P312 + P330
4.1 WGK Germany
3
4.1 RTECS
ZG0350000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight: 608.6787g/mol
  • Molecular Formula: C21H28O4
  • Compound Is Canonicalized: True
  • XLogP3-AA: 4
  • Exact Mass: 608.27338086
  • Monoisotopic Mass: 608.27338086
  • Complexity: 1000
  • Rotatable Bond Count: 10
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 10
  • Topological Polar Surface Area: 118
  • Heavy Atom Count: 44
  • Defined Atom Stereocenter Count: 6
  • Undefined Atom Stereocenter Count: 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 1
  • CACTVS Substructure Key Fingerprint: AAADcfB/PAAAAAAAAAAAAAAAAAAAAWAAAAA8eMECAAAAAFix9AAAHgAQAAAADTzhngYyzvPJlACoAyTyTACCiCAlIiAImSE+7NgNZ/bEtZuWMSpn8B3K6Yf6/f/eoAABCgACQABAAAYUADSAAAAAAAAAAA==
7. Realated Product Infomation