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Remdesivir related compound 5

CAT: 0926-IR177095-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0926-IR177095-01Size:50 mg
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CAS Number
1355357-49-1
Smiles
C1=CC=C (C=C1) COCC2C (C (C (O2) (C#N) C3=CC=C4N3N=CN=C4N) OCC5=CC=CC=C5) OCC6=CC=CC=C6
Molecular Formula
C21H27N2O7P
Molecular Weight
450.42 g/mol
Controlled
No

Chemical Information

(2R,3R,4R,5R)-2-(4-aminopyrrolo(2,1-f)(1,2,4)triazin-7-yl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-carbonitrile
CAS Number1355357-49-1
PubChem CID101561033
IUPAC Name(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-carbonitrile
Molecular FormulaC33H31N5O4
Molecular Weight561.6
XLogP3.6
Topological Polar Surface Area117
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count11
Heavy Atom Count42
Formal Charge0
Complexity883
SMILES
C1=CC=C(C=C1)COC[C@@H]2[C@H]([C@H]([C@](O2)(C#N)C3=CC=C4N3N=CN=C4N)OCC5=CC=CC=C5)OCC6=CC=CC=C6
InChI
InChI=1S/C33H31N5O4/c34-22-33(29-17-16-27-32(35)36-23-37-38(27)29)31(41-20-26-14-8-3-9-15-26)30(40-19-25-12-6-2-7-13-25)28(42-33)21-39-18-24-10-4-1-5-11-24/h1-17,23,28,30-31H,18-21H2,(H2,35,36,37)/t28-,30-,31-,33+/m1/s1
InChIKey
PJXBLWLWNWGFJO-TXLSGFARSA-N
Chemical Structure
2D Structure
2D structure of (2R,3R,4R,5R)-2-(4-aminopyrrolo(2,1-f)(1,2,4)triazin-7-yl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-carbonitrile
CAS: 1355357-49-1
CID: 101561033
Formula: C33H31N5O4
MW: 561.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight561.6
XLogP33.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count11
Exact Mass561.23760449
Monoisotopic Mass561.23760449
Topological Polar Surface Area117 Ų
Heavy Atom Count42
Formal Charge0
Complexity883
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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