(2R,3S,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-2-(chloromethyl)-2-(hydroxymethyl)oxolane-3,4-diol

C13H16ClN3O4 — CID 118068934

IUPAC(2R,3S,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-2-(chloromethyl)-2-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1ccnn2c([C@@H]3O[C@@](CO)(CCl)[C@@H](O)[C@H]3O)ccc12
InChIInChI=1S/C13H16ClN3O4/c14-5-13(6-18)12(20)10(19)11(21-13)9-2-1-8-7(15)3-4-16-17(8)9/h1-4,10-12,18-20H,5-6,15H2/t10-,11-,12-,13+/m0/s1
InChIKeyOVVSLHCTOWPIFD-ZDEQEGDKSA-N
MW313.74 g/mol
LogP-0.32
Rot. Bonds3

About (2R,3S,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-2-(chloromethyl)-2-(hydroxymethyl)oxolane-3,4-diol

(2R,3S,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-2-(chloromethyl)-2-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 118068934) has the molecular formula C13H16ClN3O4 and a molecular weight of 313.74 g/mol. Its IUPAC name is (2R,3S,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-2-(chloromethyl)-2-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-2-(chloromethyl)-2-(hydroxymethyl)oxolane-3,4-diol
PubChem CID118068934
Molecular FormulaC13H16ClN3O4
Molecular Weight313.74 g/mol
Exact Mass313.08
IUPAC Name(2R,3S,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-2-(chloromethyl)-2-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1ccnn2c([C@@H]3O[C@@](CO)(CCl)[C@@H](O)[C@H]3O)ccc12
InChIInChI=1S/C13H16ClN3O4/c14-5-13(6-18)12(20)10(19)11(21-13)9-2-1-8-7(15)3-4-16-17(8)9/h1-4,10-12,18-20H,5-6,15H2/t10-,11-,12-,13+/m0/s1
InChIKeyOVVSLHCTOWPIFD-ZDEQEGDKSA-N
XLogP-0.32
TPSA113.24 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.74
LogP ≤ 5-0.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(2R,3S,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-2-azido-2-(hydroxymethyl)oxolane-3,4-diol
CID 118068928
(2R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol
CID 142617638
(2S,3R,4S,5S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-4,5-dimethyloxolan-3-ol
CID 138598883
(2R,3S,4R,5S)-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(fluoromethyl)-2-(hydroxymethyl)oxolane-3,4-diol
CID 166808270
2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(chloromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 156835900
5-(4-amino-2-hydroxy-2H-pyrimidin-1-yl)-2-(chloromethyl)-2-(hydroxymethyl)oxolane-3,4-diol
CID 123232279
(2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid
CID 166746547
(2S,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 10264872
propan-2-yl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 156835808
(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(hydroxymethyl)-2-methyloxolane-3,4-diol;7-[(2S,4S,5R)-5-ethyl-4,5-dimethyl-3-phenylmethoxyoxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 162190085
[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methyl benzyl carbonate
CID 170401268
1-[(2R,5R)-5-(chloromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 175627372

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-2-(chloromethyl)-2-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3S,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-2-(chloromethyl)-2-(hydroxymethyl)oxolane-3,4-diol (CID 118068934) is (2R,3S,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-2-(chloromethyl)-2-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-2-(chloromethyl)-2-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-2-(chloromethyl)-2-(hydroxymethyl)oxolane-3,4-diol is Nc1ccnn2c([C@@H]3O[C@@](CO)(CCl)[C@@H](O)[C@H]3O)ccc12.
What is the InChIKey of (2R,3S,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-2-(chloromethyl)-2-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is OVVSLHCTOWPIFD-ZDEQEGDKSA-N. The full InChI is InChI=1S/C13H16ClN3O4/c14-5-13(6-18)12(20)10(19)11(21-13)9-2-1-8-7(15)3-4-16-17(8)9/h1-4,10-12,18-20H,5-6,15H2/t10-,11-,12-,13+/m0/s1.
What are the key properties of (2R,3S,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-2-(chloromethyl)-2-(hydroxymethyl)oxolane-3,4-diol?
(2R,3S,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-2-(chloromethyl)-2-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 313.74 g/mol, XLogP of -0.32, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-2-(chloromethyl)-2-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 118068934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).