ethyl 2-[[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetate

C24H28N5O8P — CID 58059513

IUPACethyl 2-[[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetate
SMILESCCOC(=O)CNP(=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ccnn23)[C@](C)(O)[C@@H]1O)Oc1ccccc1
InChIInChI=1S/C24H28N5O8P/c1-3-34-21(30)13-28-38(33,37-16-7-5-4-6-8-16)35-14-19-22(31)23(2,32)24(15-25,36-19)20-10-9-18-17(26)11-12-27-29(18)20/h4-12,19,22,31-32H,3,13-14,26H2,1-2H3,(H,28,33)/t19-,22-,23-,24+,38?/m1/s1
InChIKeyLHJYRKOVYFYXRJ-MRDOBPORSA-N
MW545.49 g/mol
LogP1.50
Rot. Bonds10

About ethyl 2-[[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetate

ethyl 2-[[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetate (PubChem CID 58059513) has the molecular formula C24H28N5O8P and a molecular weight of 545.49 g/mol. Its IUPAC name is ethyl 2-[[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetate
PubChem CID58059513
Molecular FormulaC24H28N5O8P
Molecular Weight545.49 g/mol
Exact Mass545.17
IUPAC Nameethyl 2-[[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetate
SMILESCCOC(=O)CNP(=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ccnn23)[C@](C)(O)[C@@H]1O)Oc1ccccc1
InChIInChI=1S/C24H28N5O8P/c1-3-34-21(30)13-28-38(33,37-16-7-5-4-6-8-16)35-14-19-22(31)23(2,32)24(15-25,36-19)20-10-9-18-17(26)11-12-27-29(18)20/h4-12,19,22,31-32H,3,13-14,26H2,1-2H3,(H,28,33)/t19-,22-,23-,24+,38?/m1/s1
InChIKeyLHJYRKOVYFYXRJ-MRDOBPORSA-N
XLogP1.50
TPSA190.66 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.49
LogP ≤ 51.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze ethyl 2-[[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetate?
The IUPAC name of ethyl 2-[[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetate (CID 58059513) is ethyl 2-[[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetate.
What is the SMILES notation for ethyl 2-[[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetate?
The canonical SMILES for ethyl 2-[[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetate is CCOC(=O)CNP(=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ccnn23)[C@](C)(O)[C@@H]1O)Oc1ccccc1.
What is the InChIKey of ethyl 2-[[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetate?
The InChIKey is LHJYRKOVYFYXRJ-MRDOBPORSA-N. The full InChI is InChI=1S/C24H28N5O8P/c1-3-34-21(30)13-28-38(33,37-16-7-5-4-6-8-16)35-14-19-22(31)23(2,32)24(15-25,36-19)20-10-9-18-17(26)11-12-27-29(18)20/h4-12,19,22,31-32H,3,13-14,26H2,1-2H3,(H,28,33)/t19-,22-,23-,24+,38?/m1/s1.
What are the key properties of ethyl 2-[[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetate?
ethyl 2-[[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetate has a molecular weight of 545.49 g/mol, XLogP of 1.50, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetate is sourced from PubChem (CID 58059513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).