Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID003289

Phytochemical name: Riboprine

Synonymous chemical names:
isopentenyladenosine

External chemical identifiers:
CID:CID_24405, ChEMBL:CHEMBL452867, ChEBI:CHEBI:62881, ZINC:ZINC000000057125, FDASRS:8EU82FAZ5J, SureChEMBL:SCHEMBL4599, MolPort-006-118-986

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Chemical structure information

SMILES:
OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2NCC=C(C)C

InChI:
InChI=1S/C15H21N5O4/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(5-21)24-15/h3,6-7,9,11-12,15,21-23H,4-5H2,1-2H3,(H,16,17,18)/t9-,11-,12-,15-/m1/s1

InChIKey:
USVMJSALORZVDV-SDBHATRESA-N

DeepSMILES:
OC[C@H]O[C@H][C@@H][C@@H]5O))O))ncncc5ncnc6NCC=CC)C

Functional groups:
CO, COC, cn(C)c, cnc, cNC, CC=C(C)C

Link to spectral information:
MSBNK-RIKEN_ReSpect-PS001303, MSBNK-RIKEN_ReSpect-PS001304, MSBNK-RIKEN_ReSpect-PS001305, MSBNK-RIKEN_ReSpect-PS001306, MSBNK-RIKEN_ReSpect-PS073801, MSBNK-RIKEN_ReSpect-PS073803, MSBNK-RIKEN_ReSpect-PS073804, MSBNK-RIKEN_ReSpect-PS073805, MSBNK-RIKEN_ReSpect-PS073806, MSBNK-RIKEN_ReSpect-PS001302, MSBNK-RIKEN_ReSpect-PS073802, MSBNK-RIKEN_ReSpect-PS001301, MSBNK-BGC_Munich-RP030602, MSBNK-RIKEN-PR100484, MSBNK-BGC_Munich-RP030601, MSBNK-BGC_Munich-RP030603, MSBNK-BGC_Munich-RP030611, MSBNK-BGC_Munich-RP030612, MSBNK-MPI_for_Chemical_Ecology-CE000260, MSBNK-RIKEN-PR100760, MSBNK-RIKEN-PR020107, MSBNK-RIKEN-PR020108, MSBNK-RIKEN-PR020109, MSBNK-RIKEN-PR100324, MSBNK-MPI_for_Chemical_Ecology-CE000608

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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: Alkaloids

NP Classifier Superclass: Pseudoalkaloids

NP Classifier Class: Purine alkaloids

NP-Likeness score: 1.198

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Chemical structure download