70680273 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 15 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 11 12 13 15 15 15 16 16 16 17 17 17 18 18 18 19 20 20 21 21 22 22 23 23 24 24 25 25 26 27 27 28 28 29 30 30 30 9 12 13 14 17 19 19 24 23 26 20 48 21 49 22 50 26 51 27 28 52 29 56 57 18 29 41 25 46 47 21 23 31 19 20 32 33 22 34 25 35 24 36 28 37 27 38 26 39 40 42 43 44 45 30 53 54 55 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 17 2 21 23 31 1 1 18 15 19 20 32 1 1 19 2 18 3 33 2 1 20 5 22 18 34 2 1 21 6 17 25 35 1 1 22 7 20 24 36 1 1 23 4 17 28 37 1 1 24 3 22 27 38 1 1 25 16 26 21 39 2 1 26 4 8 25 40 3 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 3.403 8.5991 6.8671 7.7331 6.8671 10.3312 5.135 8.5991 4.269 6.001 7.7331 2.5369 2.903 3.903 8.5991 10.3312 8.5991 7.7331 7.7331 6.8671 9.4651 6.001 7.7331 6.001 9.4651 8.5991 5.135 6.8671 8.5991 9.4651 8.0622 7.7331 8.27 7.404 10.0021 5.4641 7.1962 6.001 9.4651 8.0622 9.136 5.5335 4.7365 6.4685 7.2656 10.3312 10.8681 6.3301 10.8681 5.135 8.0622 6.001 9.1551 10.0021 9.7751 2 2.283 -0.405 -0.405 -0.405 2.095 -3.405 0.595 -2.405 3.595 -0.905 1.095 -3.905 0.095 -1.271 0.461 -2.405 2.595 0.595 -1.905 -0.905 -2.405 1.095 -1.905 1.095 -0.905 2.095 2.595 -0.405 0.595 -3.405 -3.905 0.285 -2.525 -1.215 -2.715 1.405 -1.595 1.405 -0.285 2.715 2.905 -2.095 0.0699 0.0699 0.1201 0.1201 3.215 2.285 -3.715 0.905 -3.025 3.905 1.715 -4.4419 -4.215 -3.3681 -0.215 -1.271 6 6 5 5 5 6 5 5 6 3 17 18 19 20 21 22 23 24 25 26 2 15 2 5 6 7 28 27 16 8 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 635 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 14 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 9 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0733C02000000000000000000000000000000000000244800000000000000000000001E0010082000083CF18007020802C00710084001101080000000000000000080080000131002008000274000071600970001F0700F0000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 [(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-3,4-dihydroxy-tetrahydropyran-2-yl]methyl dihydrogen phosphate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 [(2R,3S,4R,5R,6S)-5-acetamido-6-[[(2R,3S,4R,5R)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)-3-oxanyl]oxy]-3,4-dihydroxy-2-oxanyl]methyl dihydrogen phosphate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 [(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>,6<I>S</I>)-5-acetamido-6-[(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl dihydrogen phosphate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 [(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl dihydrogen phosphate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 [(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R)-5-azanyl-2-(hydroxymethyl)-4,6-bis(oxidanyl)oxan-3-yl]oxy-3,4-bis(oxidanyl)oxan-2-yl]methyl dihydrogen phosphate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 [(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R)-5-amino-4,6-dihydroxy-2-methylol-tetrahydropyran-3-yl]oxy-3,4-dihydroxy-tetrahydropyran-2-yl]methyl dihydrogen phosphate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C14H27N2O13P/c1-4(18)16-8-11(21)9(19)6(3-26-30(23,24)25)28-14(8)29-12-5(2-17)27-13(22)7(15)10(12)20/h5-14,17,19-22H,2-3,15H2,1H3,(H,16,18)(H2,23,24,25)/t5-,6-,7-,8-,9-,10-,11-,12-,13?,14+/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 YSOAJKLNVFWXBW-UEVOBBHASA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 -8.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 462.12507592 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C14H27N2O13P Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 462.34 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=O)NC1C(C(C(OC1OC2C(OC(C(C2O)N)O)CO)COP(=O)(O)O)O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](OC([C@@H]([C@H]2O)N)O)CO)COP(=O)(O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 251 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 462.12507592 30 10 9 1 0 0 0 0 1 -1