Q72461302

[object Object]
Name(2s,3s,4r,5s)-2-(2-hydroxy-4-iminopyrimidin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
WikidataQ72461302
Mol. formulaC9H13N3O5
CAS registry number-
Mol. weight243.217

Representations

Temporary LOTUS idLTS0156899
Name(2s,3s,4r,5s)-2-(2-hydroxy-4-iminopyrimidin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
Canonical SMILESN=c1ccn([C@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)c(O)n1
2D SMILESN=c1ccn(C2OC(CO)C(O)C2O)c(O)n1
IUPAC name(2S,3S,4R,5S)-2-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
InChIInChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m0/s1
InChIKeyUHDGCWIWMRVCDJ-PSQAKQOGSA-N
Deep SMILEScould not be computed
Murcko FrameworkN1=CN(C=CC1)C2OCCC2

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Metazoa  Arthropoda  Cicadellidae  Morinda  Morinda citrifolia Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Carbohydrates|CarbohydratesNucleosides|NucleosidesPyrimidine nucleosides|Pyrimidine nucleos(t)ides

Molecular Properties

Total atom number30
Heavy atom number17
Bond count18
Number of carbons9
Minimal number of rings2
Maximal number of rings2

Molecular Descriptors

NP-likeness score 1
Alogp-1.17
Alogp21.38
Apol 31.8183
Bpol 19.4277
EccentricConnectivityIndexDescriptor 240
FmfDescriptor 0.6471
Fsp3 0.5556
FragmentComplexityDescriptor 689.08
PetitjeanNumber 0.4444
LipinskiRuleOf5Failures 0
WienerPathNumber496
Xlogp 0.064
ZagrebIndex 88
TopoPSA 131.82