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Chemical : (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-hydroxybutanamide

Casrn : 197909-66-3

MolName : (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-hydroxybutanamide

MolecularFormula : 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?,

InChIK : YJEDOCBINAXBLM-OJWBNTEHSA-N

CanonicalSyTyLFy : 8957d0edddafe2d1

TotalMolweight : 686.71

Molweight : 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

Druglikeness : 3.0293

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

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

CAS Number	Mutagenic	Tumorigenic	Irritant	Molecule Formula	Mol Weight	Druglikeness
100-56-1	high	low	low	C6H5ClHg	313.149	-2.3575
100021-82-7	none	none	none	H3O4P.C18H38N2O	298.513	-22.282
100005-44-5	high	none	low	C7H5O2ClS	188.634	-11.771
1000018-58-5	none	none	none	C6H4NBr2Cl	285.366	-3.6
100020-95-9	high	none	low	C12H17OCl	212.719	-11.962
1000-68-6	none	none	none	C3H9NO3S2	171.24	-3.0843
1000018-22-3	none	none	none	C16H22N3O4Br	400.272	-33.051
1000339-28-5	none	none	none	C14H8N2OBrCl	335.588	-0.59356
10003-42-6	none	none	none	C11H11NO4	221.211	-4.7046
1000018-06-3	none	none	none	C8H8N3Br	226.077	0.34749
100-19-6	none	none	none	C8H7NO3	165.148	-7.0365
1000284-35-4	none	none	high	C16H24O4	280.363	-11.936
1000339-55-8	none	none	none	C9H7O2F3	204.147	-12.197
100-62-9	low	none	none	C7H7N	105.14	-1.1924
1000025-59-1	none	none	none	C14H11O3Cl	262.691	-1.449
100-55-0	none	none	none	C6H7NO	109.128	-1.9045
10003-95-9	none	none	none	C10H18N2O17P4	562.146	-25.989
100007-54-3	none	none	none	C28H30O13	574.533	-1.9839
1000269-65-7	none	none	none	C12H19N3	205.304	0.25629
10002-30-9	none	none	none	C12H9NOS	215.275	0.083087
100009-99-2	low	high	none	C21H25NO4	355.433	2.9337
100-73-2	high	none	none	C6H8O2	112.128	-6.3422
10-00-4	none	none	none	C28H34O8	498.57	-4.8409
1000-40-4	high	none	low	C10H24S2Sn	327.143	-7.0269
100031-88-7	none	none	high	C10H30O3Si4	310.689	-53.619
1000-50-6	none	none	high	C6H15ClSi	150.724	-84.768
1000-86-8	none	none	none	C7H12	96.1723	-10.397
100008-89-7	none	none	none	C11H10N4O3	246.225	-1.8465
100001-06-7	none	none	none	I.C20H28NO	298.448	-2.3411
100-91-4	none	none	high	C17H25NO3	291.39	3.3475
10001-13-5	none	none	high	C12H22N2O	210.32	3.9217
100-54-9	none	none	none	C6H4N2	104.112	-6.0498
1000335-27-2	none	none	none	C10H15N4OCl	242.709	0.81574
100-52-7	high	high	high	C7H6O	106.124	-4.225
10002-97-8	none	none	none	C18H30O2	278.434	0.24997
100004-93-1	none	high	none	C16H11NO2	249.268	-1.5746
10001-52-2	high	high	none	C11H10N6O3S	306.305	6.7202
100-58-3	none	none	none	Br.C6H5Mg	101.411	-2.3575
10000-42-7	high	high	low	C20H18N4O3	362.388	-5.7793
1000-44-8	high	high	low	C7H7Cl	126.586	-8.5908
100028-43-1	none	none	none	Br.C21H35N2	315.523	-2.5218
100-82-3	none	none	none	C7H8NF	125.146	-3.4112
100-59-4	none	none	none	Cl.C6H5Mg	101.411	-2.3575
100-33-4	none	none	none	C19H24N4O2	340.426	-7.2784
100010-00-2	none	none	none	C20H23NO5	357.405	-3.7157
100-77-6	none	none	none	C6H4N2Cl.Cl	139.565	-4.1248
1000339-45-6	none	none	high	C8H14O2F2	180.193	-28.199
10000-20-1	none	low	high	C12H32N2Si2	260.572	-64.51
1000018-26-7	none	none	none	C16H23NO3	277.363	-15.052
100021-81-6	none	none	none	H3O4P.C20H42N2O	326.566	-22.282
100005-68-3	none	none	none	C13H12O4	232.234	-4.9451
100-76-5	none	none	high	C7H13N	111.187	3.5517
1000303-67-2	none	none	none	C6H8N2O	124.143	2.717
1000-84-6	none	none	high	C4H9NO	87.1215	-6.3779
100002-29-7	none	none	none	C12H18N2O3	238.286	2.8956
100004-54-4	none	high	none	C4H8Te	183.708	-3.9699
1000018-23-4	none	none	none	C12H17N3O3	251.285	2.8124
1000017-97-9	none	none	none	C10H11N3O2	205.216	-1.3937
100-70-9	none	none	none	C6H4N2	104.112	-6.0498
10000-51-8	none	none	none	C14H15NO3	245.277	0.10503

1 Click to Load Molecule - (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-hydroxybutanamide
2 Click to Load Molecule - (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-hydroxybutanamide

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Chemical : (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-hydroxybutanamide