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

C12H14N6O4 — CID 118068928

IUPAC(2R,3S,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-2-azido-2-(hydroxymethyl)oxolane-3,4-diol
SMILES[N-]=[N+]=N[C@]1(CO)O[C@@H](c2ccc3c(N)ccnn23)[C@H](O)[C@@H]1O
InChIInChI=1S/C12H14N6O4/c13-6-3-4-15-18-7(6)1-2-8(18)10-9(20)11(21)12(5-19,22-10)16-17-14/h1-4,9-11,19-21H,5,13H2/t9-,10-,11-,12+/m0/s1
InChIKeyBQOLZUHIWZXKLR-FIQHERPVSA-N
MW306.28 g/mol
LogP-0.29
Rot. Bonds3

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

(2R,3S,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-2-azido-2-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 118068928) has the molecular formula C12H14N6O4 and a molecular weight of 306.28 g/mol. Its IUPAC name is (2R,3S,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-2-azido-2-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-2-azido-2-(hydroxymethyl)oxolane-3,4-diol
PubChem CID118068928
Molecular FormulaC12H14N6O4
Molecular Weight306.28 g/mol
Exact Mass306.11
IUPAC Name(2R,3S,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-2-azido-2-(hydroxymethyl)oxolane-3,4-diol
SMILES[N-]=[N+]=N[C@]1(CO)O[C@@H](c2ccc3c(N)ccnn23)[C@H](O)[C@@H]1O
InChIInChI=1S/C12H14N6O4/c13-6-3-4-15-18-7(6)1-2-8(18)10-9(20)11(21)12(5-19,22-10)16-17-14/h1-4,9-11,19-21H,5,13H2/t9-,10-,11-,12+/m0/s1
InChIKeyBQOLZUHIWZXKLR-FIQHERPVSA-N
XLogP-0.29
TPSA162.00 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.28
LogP ≤ 5-0.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(2R,3S,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-2-(chloromethyl)-2-(hydroxymethyl)oxolane-3,4-diol
CID 118068934
(2R,3R,4S,5R)-2-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-azido-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile
CID 158738508
4-amino-1-[(2R,3R,4S)-5-azido-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 134566224
(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-azido-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 70914673
(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)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-azido-4-fluoro-2-(iodomethyl)oxolan-3-yl] acetate
CID 138584207
(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
4-amino-1-[(2R,3R,4S,5R)-5-azido-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one
CID 59989916
4-amino-1-[(3S,4S,5R)-5-azido-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one
CID 58013899
(2S,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 10264872
4-amino-1-[(2R,3S,4S,5R)-5-azido-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one;hydrochloride
CID 71503374
(2R,3S,4R,5R)-2-azido-5-(2,6-diaminopurin-9-yl)-2-(hydroxymethyl)oxolane-3,4-diol
CID 23519643

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-2-azido-2-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3S,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-2-azido-2-(hydroxymethyl)oxolane-3,4-diol (CID 118068928) is (2R,3S,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-2-azido-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-azido-2-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-2-azido-2-(hydroxymethyl)oxolane-3,4-diol is [N-]=[N+]=N[C@]1(CO)O[C@@H](c2ccc3c(N)ccnn23)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-2-azido-2-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is BQOLZUHIWZXKLR-FIQHERPVSA-N. The full InChI is InChI=1S/C12H14N6O4/c13-6-3-4-15-18-7(6)1-2-8(18)10-9(20)11(21)12(5-19,22-10)16-17-14/h1-4,9-11,19-21H,5,13H2/t9-,10-,11-,12+/m0/s1.
What are the key properties of (2R,3S,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-2-azido-2-(hydroxymethyl)oxolane-3,4-diol?
(2R,3S,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-2-azido-2-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 306.28 g/mol, XLogP of -0.29, 3 rotatable bonds, 4 hydrogen bond donors, and 8 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-azido-2-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 118068928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).