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5-Octadiynyl-dU CEP

CAT: 0926-NMB18676-01Size: 250 mgDry Ice: NoHazardous: No
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CAT#:0926-NMB18676-01Size:250 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
938186-76-6
Smiles
C#CCCCCC#Cc5cn ([C@H]4C[C@H] (OP (OCCC#N) N (C (C) C) C (C) C) [C@@H] (COC (c1ccccc1) (c2ccc (OC) cc2) c3ccc (OC) cc3) O4) c (=O) [nH]c5=O
Molecular Formula
C47H55N4O8P
Molecular Weight
834.94 g/mol
Controlled
No

Chemical Information

(2R,3S,5R)-2-((Bis(4-methoxyphenyl)(phenyl)methoxy)methyl)-5-(5-(octa-1,7-diyn-1-yl)-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-3-yl (2-cyanoethyl) diisopropylphosphoramidite
CAS Number938186-76-6
PubChem CID99694933
IUPAC Name3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-octa-1,7-diynyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
Molecular FormulaC47H55N4O8P
Molecular Weight834.9
XLogP7.6
Topological Polar Surface Area132
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count21
Heavy Atom Count60
Formal Charge0
Complexity1550
SMILES
CC(C)N(C(C)C)P(OCCC#N)O[C@H]1C[C@@H](O[C@@H]1COC(C2=CC=CC=C2)(C3=CC=C(C=C3)OC)C4=CC=C(C=C4)OC)N5C=C(C(=O)NC5=O)C#CCCCCC#C
InChI
InChI=1S/C47H55N4O8P/c1-8-9-10-11-12-14-18-36-32-50(46(53)49-45(36)52)44-31-42(59-60(57-30-17-29-48)51(34(2)3)35(4)5)43(58-44)33-56-47(37-19-15-13-16-20-37,38-21-25-40(54-6)26-22-38)39-23-27-41(55-7)28-24-39/h1,13,15-16,19-28,32,34-35,42-44H,9-12,17,30-31,33H2,2-7H3,(H,49,52,53)/t42-,43+,44+,60?/m0/s1
InChIKey
MKSBKPPIZWOEHY-SSOUGYATSA-N
Chemical Structure
2D Structure
2D structure of (2R,3S,5R)-2-((Bis(4-methoxyphenyl)(phenyl)methoxy)methyl)-5-(5-(octa-1,7-diyn-1-yl)-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-3-yl (2-cyanoethyl) diisopropylphosphoramidite
CAS: 938186-76-6
CID: 99694933
Formula: C47H55N4O8P
MW: 834.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight834.9
XLogP37.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count21
Exact Mass834.37575172
Monoisotopic Mass834.37575172
Topological Polar Surface Area132 Ų
Heavy Atom Count60
Formal Charge0
Complexity1550
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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