Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID008391

Phytochemical name: Inosine

Synonymous chemical names:
Inosine, inosine

External chemical identifiers:
CID:CID_135398641, ChEMBL:CHEMBL1556, ZINC:ZINC000008855117, FDASRS:5A614L51CT, SureChEMBL:SCHEMBL15804|SCHEMBL18653532, Molport-004-959-754|Molport-001-739-662|Molport-006-169-989

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Chemical structure information

SMILES:
OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc[nH]c2=O

InChI:
InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1

InChIKey:
UGQMRVRMYYASKQ-KQYNXXCUSA-N

DeepSMILES:
OC[C@H]O[C@H][C@@H][C@@H]5O))O))ncncc5nc[nH]c6=O

Functional groups:
CO, COC, cn(C)c, cnc, c[nH]c, c=O

Link to spectral information:
MSBNK-Washington_State_Univ-BML81456, MSBNK-Washington_State_Univ-BML81455, MSBNK-RIKEN_NPDepo-NGA00100, MSBNK-RIKEN_NPDepo-NGA00099, MSBNK-RIKEN_NPDepo-NGA00098, MSBNK-RIKEN_NPDepo-NGA00097, MSBNK-RIKEN-PR100571, MSBNK-RIKEN-PR100151, MSBNK-RIKEN-PR100150, MSBNK-RIKEN-PR010169, MSBNK-Washington_State_Univ-BML81458, MSBNK-NAIST-KNA00710, MSBNK-NAIST-KNA00709, MSBNK-NAIST-KNA00708, MSBNK-NAIST-KNA00582, MSBNK-NAIST-KNA00308, MSBNK-NAIST-KNA00580, MSBNK-BGC_Munich-RP011001, MSBNK-BGC_Munich-RP011002, MSBNK-NAIST-KNA00581, MSBNK-Keio_Univ-KO001170, MSBNK-Keio_Univ-KO001171, MSBNK-Keio_Univ-KO001172, MSBNK-BGC_Munich-RP011003, MSBNK-Keio_Univ-KO001174, MSBNK-NAIST-KNA00177, MSBNK-NAIST-KNA00179, MSBNK-NAIST-KNA00309, MSBNK-NAIST-KNA00311, MSBNK-Keio_Univ-KO001173

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1[nH]cnc2c1ncn2C1CCCO1

Scaffold Graph/Node level:
OC1NCNC2C1NCN2C1CCCO1

Scaffold Graph level:
CC1CCCC2C1CCC2C1CCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Nucleosides, nucleotides, and analogues

ClassyFire Class: Purine nucleosides

NP Classifier Biosynthetic pathway: Carbohydrates

NP Classifier Superclass: Nucleosides

NP Classifier Class: Purine nucleos(t)ides

NP-Likeness score: 1.188

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Chemical structure download