3'-O-((N,N-diisopropylamino)(2-cyanoethoxy)phosphinyl)-5'-O-(9-phenylxanthen-9-yl)-2'-deoxynebularine
Basic information
- CAS
114155-97-4- Standard SMILES
CC(C)N(C(C)C)P(=O)(OCCC#N)O[C@H]1C[C@H](n2cnc3cncnc32)O[C@@H]1COC1(c2ccccc2)c2ccccc2Oc2ccccc21- InChIKey
HZJOYKSHAZBQGQ-XPXLEKHWSA-N- Molecular formula
- C38H41N6O6P
- Average molar mass
- 708.7 g/mol
- Monoisotopic mass
- 708.28252005
Overview
RN not in Chemline 10/88; RN from first source
Names & identifiers
- Preferred name
- 3'-O-((N,N-diisopropylamino)(2-cyanoethoxy)phosphinyl)-5'-O-(9-phenylxanthen-9-yl)-2'-deoxynebularine
- IUPAC
- 3-[[di(propan-2-yl)amino]-[(2R,3S,5R)-2-[(9-phenylxanthen-9-yl)oxymethyl]-5-purin-9-yloxolan-3-yl]oxyphosphoryl]oxypropanenitrile
- English name
- 3'-O-((N,N-diisopropylamino)(2-cyanoethoxy)phosphinyl)-5'-O-(9-phenylxanthen-9-yl)-2'-deoxynebularine
- Molecular formula
- C38H41N6O6P
- Molecular weight
- 708.76
Names & synonyms
Dcppxn114155-97-43'-O-((N,N-Diisopropylamino)(2-cyanoethoxy)phosphinyl)-5'-O-(9-phenylxanthen-9-yl)-2'-deoxynebularineRefChem:90474DTXSID909212909-[3-O-{(2-Cyanoethoxy)[di(propan-2-yl)amino]phosphoryl}-2-deoxy-5-O-(9-phenyl-9H-xanthen-9-yl)-beta-D-erythro-pentofuranosyl]-9H-purine9-[3-O-{(2-Cyanoethoxy)[di(propan-2-yl)amino]phosphoryl}-2-deoxy-5-O-(9-phenyl-9H-xanthen-9-yl)pentofuranosyl]-9H-purine9H-Purine, 9-[3-O-[[bis(1-methylethyl)amino](2-cyanoethoxy)phosphinyl]-2-deoxy-5-O-(9-phenyl-9H-xanthen-9-yl)-β-D-erythro-pentofuranosyl]-
Database identifiers
- CAS
114155-97-4- PubChem CID
- 195063
- DTXSID
DTXSID90921290
Properties
Computed structural properties
- XLogP
- 5.1
- Topological polar surface area
- 134 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 13
- Heavy atoms
- 51
- Formal charge
- 0
- Complexity
- 1,210
Physicochemical properties
- Boiling point
- 819.8 · 819.8±75.0 °C(Predicted)
- Density
- 1.34 · 1.34±0.1 g/cm3(Predicted)
- pka
- 2.42 · 2.42±0.10(Predicted)
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Compound notes
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