Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID001928

Phytochemical name: Adenosine

Synonymous chemical names:
adenosine

External chemical identifiers:
CID:CID_60961, ChEMBL:CHEMBL477, ChEBI:CHEBI:16335, ZINC:ZINC000002169830, FDASRS:K72T3FS567, SureChEMBL:SCHEMBL731, MolPort-001-838-229

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Chemical structure information

SMILES:
OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N

InChI:
InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1

InChIKey:
OIRDTQYFTABQOQ-KQYNXXCUSA-N

DeepSMILES:
OC[C@H]O[C@H][C@@H][C@@H]5O))O))ncncc5ncnc6N

Functional groups:
CO, COC, cn(C)c, cnc, cN

Link to spectral information:
MSBNK-RIKEN-PR101050, MSBNK-RIKEN-PR100493, MSBNK-RIKEN-PR100022, MSBNK-RIKEN-PR100021, MSBNK-RIKEN-PR010098, MSBNK-Osaka_Univ-OUF00097, MSBNK-NAIST-KNA00306, MSBNK-NAIST-KNA00117, MSBNK-NAIST-KNA00118, MSBNK-MPI_for_Chemical_Ecology-CE000145, MSBNK-MPI_for_Chemical_Ecology-CE000144, MSBNK-MPI_for_Chemical_Ecology-CE000143, MSBNK-MPI_for_Chemical_Ecology-CE000142, MSBNK-MPI_for_Chemical_Ecology-CE000141, MSBNK-NAIST-KNA00119, MSBNK-RIKEN_NPDepo-NGA00785, MSBNK-RIKEN_NPDepo-NGA00788, MSBNK-RIKEN_NPDepo-NGA00787, MSBNK-Keio_Univ-KO008861, MSBNK-Washington_State_Univ-BML80692, MSBNK-Washington_State_Univ-BML80691, MSBNK-Washington_State_Univ-BML80690, MSBNK-RIKEN_ReSpect-PS117105, MSBNK-RIKEN_ReSpect-PS117104, MSBNK-RIKEN_ReSpect-PS117103, MSBNK-RIKEN_ReSpect-PS117102, MSBNK-RIKEN_ReSpect-PS117101, MSBNK-RIKEN_ReSpect-PS004006, MSBNK-RIKEN_ReSpect-PS004005, MSBNK-RIKEN_ReSpect-PS004004, MSBNK-RIKEN_ReSpect-PS004003, MSBNK-Washington_State_Univ-BML80693, MSBNK-RIKEN_ReSpect-PS004001, MSBNK-RIKEN_NPDepo-NGA00786, MSBNK-Keio_Univ-KO008860, MSBNK-RIKEN_ReSpect-PS004002, MSBNK-Keio_Univ-KO002041, MSBNK-Eawag-EQ330453, MSBNK-Eawag-EQ330452, MSBNK-Eawag-EQ330451, MSBNK-Eawag-EQ330406, MSBNK-Eawag-EQ330405, MSBNK-Eawag-EQ330404, MSBNK-Eawag-EQ330454, MSBNK-Eawag-EQ330403, MSBNK-Eawag-EQ330401, MSBNK-BGC_Munich-RP010903, MSBNK-BGC_Munich-RP010902, MSBNK-Keio_Univ-KO002042, MSBNK-Antwerp_Univ-METOX_P100601_FB57, MSBNK-Antwerp_Univ-METOX_P100601_EF88, MSBNK-Eawag-EQ330402, MSBNK-Eawag-EQ330455, MSBNK-BGC_Munich-RP010901, MSBNK-Fiocruz-FIO00683, MSBNK-Eawag-EQ330456, MSBNK-Keio_Univ-KO002040, MSBNK-Keio_Univ-KO002039, MSBNK-Keio_Univ-KO002038, MSBNK-Keio_Univ-KO000012, MSBNK-Keio_Univ-KO000011, MSBNK-Keio_Univ-KO000010, MSBNK-Keio_Univ-KO000013, MSBNK-IPB_Halle-PB006011, MSBNK-IPB_Halle-PB006010, MSBNK-IPB_Halle-PB006009, MSBNK-Fiocruz-FIO00687, MSBNK-Fiocruz-FIO00686, MSBNK-Fiocruz-FIO00685, MSBNK-Fiocruz-FIO00684, MSBNK-Keio_Univ-KO000009

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ncc2ncn(C3CCCO3)c2n1

Scaffold Graph/Node level:
C1COC(N2CNC3CNCNC32)C1

Scaffold Graph level:
C1CCC2C(C1)CCC2C1CCCC1

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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: 1.314

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Chemical structure download