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(2S)-4-Amino-N-{(1R,2S,5S)-5-amino-4-[(6-amino-6-deoxy-alpha-D-glycero-hexopyranosyl)oxy]-2-[(3-{[(2S)-4-amino-2-hydroxybutanoyl]amino}-3-deoxy-alpha-D-threo-hexopyranosyl)oxy]-3-hydroxycyclohexyl}-2-<NL>hydroxybutanamide

CAS Number: 197909-66-3
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NCC[C@@H](C(N[C@H](C[C@@H](C(C1O)O[C@H](C(C2O)O)OC(CN)[C@H]2O)N)[C@@H]1O[C@H](C([C@H]1NC([C@H](CCN)O)=O)O)OC(CO)[C@H]1O)=O)O
Molecule Information
Mutagenic: none Tumorigenic: none Irritant: none
Formula
C26H50N6O15
Molecular Weight
686.71
Drug-likeness
3.0293
CAS
197909-66-3
InChI key
YJEDOCBINAXBLM-OJWBNTEHSA-N
SMILES
NCC[C@@H](C(N[C@H](C[C@@H](C(C1O)O[C@H](C(C2O)O)OC(CN)[C@H]2O)N)[C@@H]1O[C@H](C([C@H]1NC([C@H](CCN)O)=O)O)OC(CO)[C@H]1O)=O)O
ChemrytIQ
ChemrytIQ

CAS Information Snapshot

1 database item
Mutagenic
none
Tumorigenic
none
Handling Watch
Irritant: none | Reproductive effective: none
PropertyValue
CAS Number 197909-66-3
Molecule Name (2S)-4-Amino-N-{(1R,2S,5S)-5-amino-4-[(6-amino-6-deoxy-alpha-D-glycero-hexopyranosyl)oxy]-2-[(3-{[(2S)-4-amino-2-hydroxybutanoyl]amino}-3-deoxy-alpha-D-threo-hexopyranosyl)oxy]-3-hydroxycyclohexyl}-2-<NL>hydroxybutanamide
Molecular Formula C26H50N6O15
SMILES NCC[C@@H](C(N[C@H](C[C@@H](C(C1O)O[C@H](C(C2O)O)OC(CN)[C@H]2O)N)[C@@H]1O[C@H](C([C@H]1NC([C@H](CCN)O)=O)O)OC(CO)[C@H]1O)=O)O
InChI InChI=1S/C26H50N6O15/c27-3-1-10(34)23(42)31-9-5-8(30)21(46-26-19(40)18(39)16(37)12(6-29)44-26)20(41)22(9)47-25-17(38)14(15(36)13(7-33)45-25)32-24(43)11(35)2-4-28/h8-22,25-26,33-41H,1-7,27-30H2,(H,31,42)(H,32,43)/t8-,9-,10+,11+,12?,13?,14+,15-,16+,17?,18?,
InChI Key YJEDOCBINAXBLM-OJWBNTEHSA-N
CanonicalSyTyLFy 8957d0edddafe2d1
TotalMolweight 686.71
Molecular Weight 686.71
MonoisotopicMass 686.333419
CLogP -9.5325
CLogS 0.325
H Acceptors 21
H Donors 15
TotalSurfaceArea 471.47
Relative PSA 0.56839
PolarSurfaceArea 381.27
Drug-likeness 3.0293
Mutagenic none
Tumorigenic none
Reproductive Effective none
Irritant none
Shape Index 0.40426
Molecula Flexibility 0.45236
Molecular Complexity 0.97553
Fragments 1
Non HAtoms 47
NonCHAtoms 21
Electronegative Atoms 21
StereoCenters 17
Rotatable Bond 14
Rings Closures 3
Small Rings 3
Sp3Atoms 41
Amides 2
Amines 4
AlkylAmines 4
BasicNitrogens 4
StereoCon unknown chirality

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