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

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Systematic / IUPAC Name: 5-[[(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]-3,3-dimethyl-5-oxopentanoic acid

ID: Reference12596

Other Names: L-Iditol, 1,4:3,6-dianhydro-2-[(4-carboxy-3,3-dimethyl-1-oxobutyl)amino]-2,5-dideoxy-5-[[4-[4-(dimethylamino)phenyl]-2-pyrimidinyl]amino]-;
NAT6-319236

Formula: C25H33N5O5

Spectral Data

1,4:3,6-Dianhydro-2-[(4-carboxy-3,3-dimethylbutanoyl)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 2138
Tandem Spectra MS1, MS2, MS3, MS4
Ionization Methods NSI
Analyzers FT
Last Modification 6/19/2023 9:15:38 AM
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Identificators

InChI InChI=1S/C25H33N5O5/c1-25(2,12-21(32)33)11-20(31)27-18-13-34-23-19(14-35-22(18)23)29-24-26-10-9-17(28-24)15-5-7-16(8-6-15)30(3)4/h5-10,18-19,22-23H,11-14H2,1-4H3,(H,27,31)(H,32,33)(H,26,28,29)/t18-,19-,22+,23+/m0/s1
InChI Key WTVRZTJAKXZVPA-BZRIBIQUSA-N
Canonical SMILES CC(C)(CC(=O)NC1COC2C1OCC2NC3=NC=CC(=N3)C4=CC=C(C=C4)N(C)C)CC(=O)O
CAS
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Other Names L-Iditol, 1,4:3,6-dianhydro-2-[(4-carboxy-3,3-dimethyl-1-oxobutyl)amino]-2,5-dideoxy-5-[[4-[4-(dimethylamino)phenyl]-2-pyrimidinyl]amino]-;
NAT6-319236

In Other Databases

ChemSpider 21388508
PubChem 40780906