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5'-Thymidylic acid, 2'-deoxycytidylyl-(5'.fwdarw.3')-
SpectraBase Compound ID DAB0claHHR1
InChI InChI=1S/C19H27N5O14P2/c1-9-6-24(19(28)22-17(9)26)16-5-11(13(37-16)8-34-39(29,30)31)38-40(32,33)35-7-12-10(25)4-15(36-12)23-3-2-14(20)21-18(23)27/h2-3,6,10-13,15-16,25H,4-5,7-8H2,1H3,(H,32,33)(H2,20,21,27)(H,22,26,28)(H2,29,30,31)/t10-,11-,12+,13+,15+,16+/m0/s1
InChIKey NNBMRGPSPZLYDL-SWTKMSQOSA-N
Mol Weight 611.39 g/mol
Molecular Formula C19H27N5O14P2
Exact Mass 611.102975 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID LKjRmdEmRea
Name 5'-Thymidylic acid, 2'-deoxycytidylyl-(5'.fwdarw.3')-
Alternate Name(s) 5'-O-phosphorylthymidylyl-(3'-5')-2'-deoxycytidine DPTPC Thymidine, 2'-deoxycytidylyl-(5'.fwdarw.3')-, 5'-(dihydrogen phosphate) Thymidine, 2'-deoxycytidylyl-(5'.fwdarw.3')-, 5'-phosphate {[(2R,3S,5R)-3-[({[(2R,3S,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy}phosphonic acid [(2R,3S,5R)-5-(4-amino-2-oxo-1-pyrimidinyl)-3-hydroxy-2-oxolanyl]methyl [(2R,3S,5R)-5-(5-methyl-2,4-dioxo-1-pyrimidinyl)-2-(phosphonooxymethyl)-3-oxolanyl] hydrogen phosphate [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl [(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate [(2R,3S,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]methyl [(2R,3S,5R)-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-2-(phosphonooxymethyl)tetrahydrofuran-3-yl] hydrogen phosphate [(2R,3S,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3-oxidanyl-oxolan-2-yl]methyl [(2R,3S,5R)-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate
CAS Registry Number 2147-10-6
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C19H27N5O14P2
InChI InChI=1S/C19H27N5O14P2/c1-9-6-24(19(28)22-17(9)26)16-5-11(13(37-16)8-34-39(29,30)31)38-40(32,33)35-7-12-10(25)4-15(36-12)23-3-2-14(20)21-18(23)27/h2-3,6,10-13,15-16,25H,4-5,7-8H2,1H3,(H,32,33)(H2,20,21,27)(H,22,26,28)(H2,29,30,31)/t10-,11-,12+,13+,15+,16+/m0/s1
InChIKey NNBMRGPSPZLYDL-SWTKMSQOSA-N
Molecular Weight 611.394 g/mol
SMILES N1C(C(=CN([C@]2(C[C@](OP(OC[C@]3(O[C@@](N4C(N=C(C=C4)N)=O)(C[C@@]3(O)[H])[H])[H])(=O)O)([C@](O2)(COP(=O)(O)O)[H])[H])[H])C1=O)C)=O
SPLASH splash10-03dl-0900000000-427851b2005ea237f5b3
Source of Spectrum D-16-1047-4
Wiley ID 1410963