439217 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 15 8 8 8 8 8 8 8 8 7 6 6 6 6 6 6 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 7 8 10 10 10 11 11 11 12 12 13 13 14 14 15 16 16 6 7 8 9 14 15 11 26 12 27 15 28 16 29 30 13 24 25 12 14 17 13 18 15 19 16 20 21 22 23 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 11 3 12 14 17 1 1 12 4 11 13 18 1 1 13 10 15 12 19 2 1 14 2 11 16 20 1 1 15 2 13 5 21 2 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 2.866 5.4641 3.732 5.4641 7.1962 3.732 2 3.366 2.366 7.1962 4.5981 5.4641 6.3301 4.5981 6.3301 3.732 4.5981 6.001 6.8671 4.5981 6.3301 3.1215 3.52 7.7331 7.1962 3.1951 4.9272 7.1962 2 3.986 1.845 0.345 -1.655 -2.655 0.345 1.345 2.345 2.711 0.979 -1.655 -1.155 -1.655 -1.155 -0.155 -0.155 0.345 -1.775 -1.965 -0.845 0.465 0.465 0.4527 -0.2376 -1.345 -2.275 -1.345 -2.965 0.965 2.965 2.711 6 5 6 5 6 11 12 13 14 15 3 4 10 16 5 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 282 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0623C02000000000000000000000000000000000000240000000000000000000000001E0010082000083CF18007000800400710004000000080000000000000000080000000131002008000034000071000070001F070050000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 [(2R,3S,4R,5R,6S)-5-amino-3,4,6-trihydroxy-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-amino-3,4,6-trihydroxy-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-amino-3,4,6-trihydroxyoxan-2-yl]methyl dihydrogen phosphate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 [(2R,3S,4R,5R,6S)-5-amino-3,4,6-trihydroxyoxan-2-yl]methyl dihydrogen phosphate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 [(2R,3S,4R,5R,6S)-5-azanyl-3,4,6-tris(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-amino-3,4,6-trihydroxy-tetrahydropyran-2-yl]methyl dihydrogen phosphate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4-,5-,6+/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 XHMJOUIAFHJHBW-UKFBFLRUSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 -6.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 259.04570340 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C6H14NO8P Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 259.15 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C(C1C(C(C(C(O1)O)N)O)O)OP(=O)(O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)N)O)O)OP(=O)(O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 163 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 259.04570340 16 5 5 0 0 0 0 0 1 -1