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N,N'-[4-({5-Deoxy-2-O-[2-deoxy-2-(methylamino)hexopyranosyl]-3-C-formylpentofuranosyl}oxy)-2,5,6-trihydroxycyclohexane-1,3-diyl]diguanidine--hydrogen chloride (1/1)

CAS Number: 41325-73-9
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C[C@@H]([C@@]([C@H]1O[C@@H]([C@H]([C@@H]2O)NC)O[C@@H](CO)[C@@H]2O)(C=O)O)O[C@H]1O[C@H]([C@H]([C@@H]([C@H]([C@@H]1O)NC(N)=N)O)NC(N)=N)[C@@H]1O.Cl
Molecule Information
Mutagenic: none Tumorigenic: none Irritant: high
Formula
HCl.C21H39N7O12
Molecular Weight
581.578
Drug-likeness
1.9975
CAS
41325-73-9
InChI key
OUPXGZWWSAGXEC-CAKPDQISSA-N
SMILES
C[C@@H]([C@@]([C@H]1O[C@@H]([C@H]([C@@H]2O)NC)O[C@@H](CO)[C@@H]2O)(C=O)O)O[C@H]1O[C@H]([C@H]([C@@H]([C@H]([C@@H]1O)NC(N)=N)O)NC(N)=N)[C@@H]1O.Cl
ChemrytIQ
ChemrytIQ

CAS Information Snapshot

1 database item
Mutagenic
none
Tumorigenic
none
Handling Watch
Irritant: high | Reproductive effective: none
PropertyValue
CAS Number 41325-73-9
Molecule Name N,N'-[4-({5-Deoxy-2-O-[2-deoxy-2-(methylamino)hexopyranosyl]-3-C-formylpentofuranosyl}oxy)-2,5,6-trihydroxycyclohexane-1,3-diyl]diguanidine--hydrogen chloride (1/1)
Molecular Formula HCl.C21H39N7O12
SMILES C[C@@H]([C@@]([C@H]1O[C@@H]([C@H]([C@@H]2O)NC)O[C@@H](CO)[C@@H]2O)(C=O)O)O[C@H]1O[C@H]([C@H]([C@@H]([C@H]([C@@H]1O)NC(N)=N)O)NC(N)=N)[C@@H]1O.Cl
InChI InChI=1S/C21H39N7O12.ClH/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35;/h4-18,26,29,31-36H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28);1H/t5-,6-,7-,8-,9-,10+,11-,12-,13+,14+,15+,16-,17-,18
InChI Key OUPXGZWWSAGXEC-CAKPDQISSA-N
CanonicalSyTyLFy b4c78b1024ffd0e5
TotalMolweight 618.039
Molecular Weight 581.578
MonoisotopicMass 581.265673
CLogP -8.2075
CLogS 0.965
H Acceptors 19
H Donors 14
TotalSurfaceArea 392.72
Relative PSA 0.61331
PolarSurfaceArea 331.43
Drug-likeness 1.9975
Mutagenic none
Tumorigenic none
Reproductive Effective none
Irritant high
Shape Index 0.4
Molecula Flexibility 0.34859
Molecular Complexity 0.9927
Fragments 2
Non HAtoms 40
NonCHAtoms 19
Electronegative Atoms 19
StereoCenters 15
Rotatable Bond 9
Rings Closures 3
Small Rings 3
Sp3Atoms 30
Amines 1
AlkylAmines 1
BasicNitrogens 3
StereoCon this enantiomer

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