1,4:3,6-Dianhydro-2-({[(carboxymethyl)sulfanyl]acetyl}amino)-2,5-dideoxy-5-({4-[4-(dimethylamino)phenyl]-2-pyrimidinyl}amino)-L-iditol

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Systematic / IUPAC Name: 2-[2-[[(3S,3aR,6S,6aR)-3-[[4-[4-(Dimethylamino)phenyl]pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]amino]-2-oxoethyl]sulfanylacetic acid

ID: Reference12603

Other Names: L-Iditol, 1,4:3,6-dianhydro-2-[[2-[(carboxymethyl)thio]acetyl]amino]-2,5-dideoxy-5-[[4-[4-(dimethylamino)phenyl]-2-pyrimidinyl]amino]-;
NAT6-319237

Formula: C22H27N5O5S

Spectral Data

1,4:3,6-Dianhydro-2-({[(carboxymethyl)sulfanyl]acetyl}amino)-2,5-dideoxy-5-({4-[4-(dimethylamino)phenyl]-2-pyrimidinyl}amino)-L-iditol mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.

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Available MS Data

Used Instruments Orbitrap Fusion Lumos with ETD LBP
No. of Spectral Trees 1
No. of Spectra 2354
Tandem Spectra MS1, MS2, MS3, MS4
Ionization Methods NSI
Analyzers FT
Last Modification 6/19/2023 9:44:36 AM
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Identificators

InChI InChI=1S/C22H27N5O5S/c1-27(2)14-5-3-13(4-6-14)15-7-8-23-22(25-15)26-17-10-32-20-16(9-31-21(17)20)24-18(28)11-33-12-19(29)30/h3-8,16-17,20-21H,9-12H2,1-2H3,(H,24,28)(H,29,30)(H,23,25,26)/t16-,17-,20+,21+/m0/s1
InChI Key DKBRXGWCMXLROK-ZCLUNYJNSA-N
Canonical SMILES CN(C)C1=CC=C(C=C1)C2=NC(=NC=C2)NC3COC4C3OCC4NC(=O)CSCC(=O)O
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Other Names L-Iditol, 1,4:3,6-dianhydro-2-[[2-[(carboxymethyl)thio]acetyl]amino]-2,5-dideoxy-5-[[4-[4-(dimethylamino)phenyl]-2-pyrimidinyl]amino]-;
NAT6-319237

In Other Databases

PubChem 11911875
ChemSpider 10086198