N-(1-(3,4-Dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-2-oxo-1,2-dihydropyrimidin-4-yl)benzamide
Basic information
- CAS
13089-48-0- Standard SMILES
O=C(Nc1ccn(C2OC(CO)C(O)C2O)c(=O)n1)c1ccccc1- InChIKey
BNXBRFDWSPXODM-UHFFFAOYSA-N- Molecular formula
- C16H17N3O6
- Average molar mass
- 347.32 g/mol
- Monoisotopic mass
- 347.11173527
Names & identifiers
- Preferred name
- N-(1-(3,4-Dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-2-oxo-1,2-dihydropyrimidin-4-yl)benzamide
- IUPAC
- N-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
- English name
- N4-Benzoylcytidine
- Molecular formula
- C16H17N3O6
- Molecular weight
- 347.32
Names & synonyms
N-(1-(3,4-Dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-2-oxo-1,2-dihydropyrimidin-4-yl)benzamideN4-Benzoyl-L-cytidineN-{1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxohydropyrimidin-4-yl}ben zamiden4-benzoyl-d-cytidine1018812-31-1NSC242979TimTec1_004198SCHEMBL18852530HMS1545O18N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-2-oxo-pyrimidin-4-yl]benzamideN4-Benzoylcytidine;N-(1-(3,4-Dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-2-oxo-1,2-dihydropyrimidin-4-yl)benzamideAKOS002813440
Show more names
N4-Bz-CrN-(1-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-2-oxo-1,2-dihydropyrimidin-4-yl)benzamideBz-rCrC(Bz)N4-Bz-rCN4<NSC 242979N6-BenzoylBenzoylcytidine
AKOS016161214AC-5744NB01918NSC-242979N-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamideN-[1-[3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-2-oxo-pyrimidin-4-yl]benzamideAS-10351ST056917
Properties
Computed structural properties
- XLogP
- 0.3
- Topological polar surface area
- 132 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 586
Experimental & physicochemical properties
LogP0.3
Physicochemical properties
- Melting point
- 230 · 230-234 °C (dec.)(lit.)
- Density
- 1.59 · 1.59±0.1 g/cm3(Predicted)
- refractive index
- 46 ° · 46 ° (C=1, DMSO)
- storage temp.
- 2 · 2-8°C
- solubility
- 1 N · Soluble in 1N NaOH at 10mg/ml. Also soluble in methanol or DMSO
- pka
- 8.61 · 8.61±0.20(Predicted)
- form
- Crystalline Powder
- color
- White to Off-white
- optical activity
- 27 · [α]27/D +55°, c = 0.1 in methanol
- InChI
- 1S/C16H17N3O6/c20-8-10-12(21)13(22)15(25-10)19-7-6-11(18-16(19)24)17-14(23)9-4-2-1-3-5-9/h1-7,10,12-13,15,20-22H,8H2,(H,17,18,23,24)/t10-,12-,13-,15-/m1/s1
- InChIKey
- BNXBRFDWSPXODM-BPGGGUHBSA-N
- SMILES
- OC[C@H]1O[C@@H](N2C=CC(NC(=O)C3=CC=CC=C3)=NC2=O)[C@H](O)[C@@H]1O
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- hs_code
- 29349990
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 24/25
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319-H335
- REACH Registrations
- Active
- Precautionary statements
- P280-P302+P352-P362+P364
Chemistry & industry
Applications
UsesN-Benzoylcytidine is a useful building block for oligoribonucleotide synthesis.
UsesN4-Benzoylcytidine is a useful building block for oligoribonucleotide synthesis
Upstream & downstream products
Upstream raw materials
Related reactions
2 records
Compound notes
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