Summary

IMPPAT Phytochemical identifier: IMPHY007139

Phytochemical name: Crotonoside

Synonymous chemical names:
crotonoside, isoguanoriboside

External chemical identifiers:
CID:65085, ChEMBL:CHEMBL1688963, ChEBI:3927, ZINC:ZINC000004082270, FDASRS:6V7FTE1Z1V, SureChEMBL:SCHEMBL2773634, MolPort-046-795-915

---

Chemical structure information

SMILES:
OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(=O)[nH]c2N

InChI:
InChI=1S/C10H13N5O5/c11-7-4-8(14-10(19)13-7)15(2-12-4)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1

InChIKey:
MIKUYHXYGGJMLM-UUOKFMHZSA-N

DeepSMILES:
OC[C@H]O[C@H][C@@H][C@@H]5O))O))ncncc5nc=O)[nH]c6N

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1nc2c(c[nH]1)ncn2C1CCCO1

Scaffold Graph/Node level:
OC1NCC2NCN(C3CCCO3)C2N1

Scaffold Graph level:
CC1CCC2CCC(C3CCCC3)C2C1

---

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: 1.066

---

Chemical structure download