chempirical

5'-O-(4,4-Dimethoxytrityl)-2'-deoxy-2'-fluorouridine-3'-(2-cyanoethyl-N,N-diisopropyl)phosphoramidite

C39H46FN4O8PCAS 146954-75-8748.79 g/mol

Open in Covalent MOL file
NPONOOFNOHNOOOO
Alkyl halideEtherNitrileTertiary amine

Properties

Molecular formula
C39H46FN4O8P
Molar mass
748.79 g/mol
Exact mass
748.3037 Da
logP
6.46Crippen estimate
Polar surface area
137.3 Ų
H-bond donors / acceptors
1 / 10
Rotatable bonds
17
Stereocentres
R, R, R, Rin SMILES atom order

Hazards

Not classified as hazardous under GHS. Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Identifiers

CAS number
146954-75-8
SMILES
CC(C)N(C(C)C)P(OCCC#N)O[C@@H]1[C@H](O[C@H]([C@@H]1F)N2C=CC(=O)NC2=O)COC(C3=CC=CC=C3)(C4=CC=C(C=C4)OC)C5=CC=C(C=C5)OC
InChIKey
HQHQPAYRJJMYQX-DJTPZYMWSA-N
InChI
InChI=1S/C39H46FN4O8P/c1-26(2)44(27(3)4)53(50-24-10-22-41)52-36-33(51-37(35(36)40)43-23-21-34(45)42-38(43)46)25-49-39(28-11-8-7-9-12-28,29-13-17-31(47-5)18-14-29)30-15-19-32(48-6)20-16-30/h7-9,11-21,23,26-27,33,35-37H,10,24-25H2,1-6H3,(H,42,45,46)/t33-,35-,36-,37-,53?/m1/s1

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Names and synonyms

1 names
  • 3-(((2R,3R,4R,5R)-2-((Bis(4-methoxyphenyl)-phenylmethoxy)methyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl)oxy-(di(propan-2-yl)amino)phosphanyl)oxypropanenitrile

Work with 5'-O-(4,4-Dimethoxytrityl)-2'-deoxy-2'-fluorouridine-3'-(2-cyanoethyl-N,N-diisopropyl)phosphoramidite

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

rU Phosphoramidite118362-03-178 % similar Uridine, 5′-O-[bis(4-methoxyphenyl)phenylmethyl]-2′-O-methyl-, 3′-[2-cyanoethyl N,N-bis(1-methylethyl)phosphoramidite]110764-79-964 % similar 5′-O-(4,4′-Dimethoxytrityl)-2′-deoxyuridine-3′-O-[O-(2-cyanoethyl)-N,N′-diisopropylphosphoramidite]109389-30-260 % similar N-Acetyl-5'-O-(4,4-dimethoxytrityl)-2'-O-methylcytidine-3'-(2-cyanoethyl-N,N-diisopropyl)phosphoramidite199593-09-459 % similar N1-Methylpseudouridine cep875302-45-758 % similar 5'-O-(4,4-Dimethoxytrityl)-2'-O-methyl-N-isobutyrylguanosine-3'-(2-cyanoethyl-N,N-diisopropyl)phosphoramidite150780-67-955 % similar (2R,3R,4S,5S)-2-((Bis(4-methoxyphenyl)(phenyl)methoxy)methyl)-4-((tert-butyldimethylsilyl)oxy)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)tetrahydrofuran-3-yl (2-cyanoethyl) diisopropylphosphoramidite163496-23-955 % similar N-[1-[5-[[Bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide121058-88-655 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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