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[(2S,3R,4R,5R,6R)-6-[[(3aS,7R,7aS)-7-hydroxy-5-methyl-4-oxo-3a,6,7,7a-tetrahydro-1H-imidazo[4,5-c]pyridin-2-yl]amino]-5-[[2-(aminomethylideneamino)acetyl]-methylamino]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] carbamate

PubChem CID: 162886815

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Topological Polar Surface Area 238.0
Hydrogen Bond Donor Count 7.0
Heavy Atom Count 34.0
Isotope Atom Count 0.0
Molecular Complexity 856.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 8.0
Iupac Name [(2S,3R,4R,5R,6R)-6-[[(3aS,7R,7aS)-7-hydroxy-5-methyl-4-oxo-3a,6,7,7a-tetrahydro-1H-imidazo[4,5-c]pyridin-2-yl]amino]-5-[[2-(aminomethylideneamino)acetyl]-methylamino]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] carbamate
Prediction Hob 0.0
Xlogp -5.3
Molecular Formula C18H30N8O8
Prediction Swissadme 0.0
Inchi Key VMULEITVZASJMA-MAPXQVSGSA-N
Fcsp3 0.7222222222222222
Logs -1.265
Rotatable Bond Count 8.0
Logd -1.277
Compound Name [(2S,3R,4R,5R,6R)-6-[[(3aS,7R,7aS)-7-hydroxy-5-methyl-4-oxo-3a,6,7,7a-tetrahydro-1H-imidazo[4,5-c]pyridin-2-yl]amino]-5-[[2-(aminomethylideneamino)acetyl]-methylamino]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] carbamate
Prediction Hob Swissadme 0.0
Exact Mass 486.219
Formal Charge 0.0
Monoisotopic Mass 486.219
Hydrogen Bond Acceptor Count 10.0
Molecular Weight 486.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 8.0
Total Bond Stereocenter Count 0.0
Esol 0.6450867999999991
Inchi InChI=1S/C18H30N8O8/c1-25-4-7(28)10-11(16(25)31)23-18(22-10)24-15-12(26(2)9(29)3-21-6-19)13(30)14(34-17(20)32)8(5-27)33-15/h6-8,10-15,27-28,30H,3-5H2,1-2H3,(H2,19,21)(H2,20,32)(H2,22,23,24)/t7-,8+,10-,11+,12-,13-,14+,15-/m1/s1
Smiles CN1C[C@H]([C@@H]2[C@@H](C1=O)N=C(N2)N[C@H]3[C@@H]([C@H]([C@H]([C@@H](O3)CO)OC(=O)N)O)N(C)C(=O)CN=CN)O
Nring 3.0
Defined Bond Stereocenter Count 0.0

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