173846 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 15 8 8 8 8 8 8 8 8 8 7 7 7 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 2 3 3 4 4 5 6 7 8 9 11 11 11 12 12 13 13 13 14 14 14 14 15 15 16 16 16 17 17 17 18 18 20 20 22 23 24 25 25 25 26 2 8 9 10 20 19 43 22 44 19 21 26 45 46 15 34 35 23 24 21 41 42 15 16 27 28 19 29 21 30 31 18 20 24 22 26 32 33 23 25 36 37 38 39 40 1 1 1 2 1 1 1 1 1 2 2 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 15 11 14 19 29 1 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 5.7331 4.8671 5.3001 0.5369 4.434 3.568 3.135 6.5991 6.2331 5.2331 2.702 2.269 1.836 3.568 3.568 2.702 3.135 2.269 4.434 4.001 2.702 1.403 1.403 3.135 0.5369 2.269 3.7801 4.1786 3.568 2.49 2.0914 4.3996 3.6025 2.1651 2.702 3.672 0.2269 0 0.8469 1.732 1.836 1.299 5.837 0 7.136 5.9231 2.5369 2.0369 9.6569 2.5369 11.1569 6.6569 4.0369 3.0369 1.6709 3.403 10.1569 0.5369 6.6569 8.6569 9.6569 8.1569 2.0369 2.5369 10.1569 2.5369 7.1569 2.0369 1.0369 1.0369 0.5369 3.5369 8.0743 8.7646 10.2769 8.7396 8.0493 3.0119 3.0119 9.8469 10.7769 0.7269 1.0739 0.2269 0 3.8469 6.0369 6.9669 9.9669 2.2269 2.7269 1.134 8 8 6 8 8 8 8 12 12 15 17 17 18 22 23 24 11 18 24 22 23 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 438 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 11 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0733C020000000000000000000000000000000000002C0000000000000000018000001E00100820000C2CE19E062E8E92481310A8431DF7DC8482802035602000D8A1BD4CD80A2676D2959384714866F011D8D907FE57030E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2,5-diamino-5-oxo-pentanoic acid;(4-formyl-5-hydroxy-6-methyl-3-pyridyl)methyl dihydrogen phosphate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2,5-diamino-5-oxopentanoic acid;(4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methyl dihydrogen phosphate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>S</I>)-2,5-diamino-5-oxopentanoic acid;(4-formyl-5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phosphate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2,5-diamino-5-oxopentanoic acid;(4-formyl-5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phosphate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2,5-bis(azanyl)-5-oxidanylidene-pentanoic acid;(4-methanoyl-6-methyl-5-oxidanyl-pyridin-3-yl)methyl dihydrogen phosphate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2,5-diamino-5-keto-valeric acid;(4-formyl-5-hydroxy-6-methyl-3-pyridyl)methyl dihydrogen phosphate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C8H10NO6P.C5H10N2O3/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14;6-3(5(9)10)1-2-4(7)8/h2-3,11H,4H2,1H3,(H2,12,13,14);3H,1-2,6H2,(H2,7,8)(H,9,10)/t;3-/m.0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 BCARVEADLDZBJT-HVDRVSQOSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 393.09371622 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C13H20N3O9P Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 393.29 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=NC=C(C(=C1O)C=O)COP(=O)(O)O.C(CC(=O)N)C(C(=O)O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=NC=C(C(=C1O)C=O)COP(=O)(O)O.C(CC(=O)N)[C@@H](C(=O)O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 223 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 393.09371622 26 1 1 0 0 0 0 0 2 -1