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T6733806 structure
T6733806 structure

T6733806

Iupac Name:[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
CAS No.: 53-84-9
Molecular Weight:663.425102
Modify Date.: 2022-03-23 13:15
1. Names and Identifiers
1.1 Name
T6733806
1.2 Synonyms

2-(2,3-dihydro-1h-inden-5-yloxy)-n-[2-(2-phenylacetamido)ethyl]acetamide MCULE-5985947264 MOLPORT-009-116-023 Z970890916 ZINC62582610

1.3 CAS No.
53-84-9
1.4 CID
5892
1.5 Molecular Formula
C20H18ClN3O3 (isomer)
1.6 Inchi
InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
1.7 InChkey
BAWFJGJZGIEFAR-NNYOXOHSSA-N
1.8 Canonical Smiles
C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O)C(=O)N
1.9 Isomers Smiles
C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O)C(=O)N
2. Properties
3.1 Melting point
140 - 142
3.1 Precise Quality
663.10900
3.1 PSA
340.71000
3.1 logP
-1.29620
3. Safety and Handling
4.1 Symbol
GHS08
4.1 Signal Word
Warning
4.1 Risk Statements
R36
4.1 Safety Statements
S24/25
4.1 Hazard Declaration
H371
4.1 RIDADR
NONH for all modes of transport
4.1 Caution Statement
P260
4.1 WGK Germany
3
4.1 RTECS
UU3450000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight: 663.425102g/mol
  • Molecular Formula: C20H18ClN3O3
  • Compound Is Canonicalized: True
  • XLogP3-AA:
  • Exact Mass: 663.10912256
  • Monoisotopic Mass: 663.10912256
  • Complexity: 1120
  • Rotatable Bond Count: 11
  • Hydrogen Bond Donor Count: 7
  • Hydrogen Bond Acceptor Count: 18
  • Topological Polar Surface Area: 321
  • Heavy Atom Count: 44
  • Defined Atom Stereocenter Count: 8
  • Undefined Atom Stereocenter Count: 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 1
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