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130945-07-2 | Thymidine, 3'-deoxy-3'-isothiocyanato- (9CI)
CAS No: 130945-07-2 Catalog No: AG000V4V MDL No:
Product Description
Catalog Number:
AG000V4V
Chemical Name:
Thymidine, 3'-deoxy-3'-isothiocyanato- (9CI)
CAS Number:
130945-07-2
Molecular Formula:
C11H13N3O4S
Molecular Weight:
283.3036
IUPAC Name:
1-[(2R,4S,5S)-5-(hydroxymethyl)-4-isothiocyanatooxolan-2-yl]-5-methylpyrimidine-2,4-dione
InChI:
InChI=1S/C11H13N3O4S/c1-6-3-14(11(17)13-10(6)16)9-2-7(12-5-19)8(4-15)18-9/h3,7-9,15H,2,4H2,1H3,(H,13,16,17)/t7-,8+,9+/m0/s1
InChI Key:
JFVVYUNTFDTCEH-DJLDLDEBSA-N
SMILES:
OC[C@H]1O[C@H](C[C@@H]1N=C=S)n1cc(C)c(=O)[nH]c1=O
Properties
Complexity:
486
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
0
Exact Mass:
283.063g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
283.302g/mol
Monoisotopic Mass:
283.063g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
123A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.5
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