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Baloxavir Impurity 129

CAT: 1299-RM-B011644-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-B011644-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2437603-05-7
Synonyms
Rel- (12aR) -12-[ (11R) -7,8-Difluoro-6,11-dihydrodibenzo[b, e]thiepin-11-yl]-7- (hexyloxy) -3,4,12,12a-tetrahydro-1H-[1,4]oxazino[3,4-c]pyrido[2,1-f][1,2,4]triazine-6,8-dione
Molecular Formula
C30H31F2N3O4S
Molecular Weight
567.65
Target Alternative Name
Baloxavir

Chemical Information

(R)-12-((R)-7,8-difluoro-6,11-dihydrodibenzo[b,e]thiepin-11-yl)-7-(hexyloxy)-3,4,12,12a-tetrahydro-1H-[1,4]oxazino[3,4-c]pyrido[2,1-f][1,2,4]triazine-6,8-dione
CAS Number2437603-05-7
PubChem CID138958125
IUPAC Name(3R)-2-[(11R)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hexoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
Molecular FormulaC30H31F2N3O4S
Molecular Weight567.6
XLogP5.7
Topological Polar Surface Area87.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count9
Rotatable Bond Count7
Heavy Atom Count40
Formal Charge0
Complexity1030
SMILES
CCCCCCOC1=C2C(=O)N3CCOC[C@H]3N(N2C=CC1=O)[C@@H]4C5=C(CSC6=CC=CC=C46)C(=C(C=C5)F)F
InChI
InChI=1S/C30H31F2N3O4S/c1-2-3-4-7-15-39-29-23(36)12-13-34-28(29)30(37)33-14-16-38-17-25(33)35(34)27-19-10-11-22(31)26(32)21(19)18-40-24-9-6-5-8-20(24)27/h5-6,8-13,25,27H,2-4,7,14-18H2,1H3/t25-,27-/m1/s1
InChIKey
DLJYUQAKCYNPSB-XNMGPUDCSA-N
Chemical Structure
2D Structure
2D structure of (R)-12-((R)-7,8-difluoro-6,11-dihydrodibenzo[b,e]thiepin-11-yl)-7-(hexyloxy)-3,4,12,12a-tetrahydro-1H-[1,4]oxazino[3,4-c]pyrido[2,1-f][1,2,4]triazine-6,8-dione
CAS: 2437603-05-7
CID: 138958125
Formula: C30H31F2N3O4S
MW: 567.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight567.6
XLogP35.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count9
Rotatable Bond Count7
Exact Mass567.20033398
Monoisotopic Mass567.20033398
Topological Polar Surface Area87.6 Ų
Heavy Atom Count40
Formal Charge0
Complexity1030
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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