[(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[[(2-ethoxy-2-oxoethyl)amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate

C28H34N5O9P — CID 58059504

IUPAC[(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[[(2-ethoxy-2-oxoethyl)amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate
SMILESCCOC(=O)CNP(=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ccnn23)[C@](C)(O)[C@@H]1OC(=O)C(C)C)Oc1ccccc1
InChIInChI=1S/C28H34N5O9P/c1-5-38-24(34)15-32-43(37,42-19-9-7-6-8-10-19)39-16-22-25(40-26(35)18(2)3)27(4,36)28(17-29,41-22)23-12-11-21-20(30)13-14-31-33(21)23/h6-14,18,22,25,36H,5,15-16,30H2,1-4H3,(H,32,37)/t22-,25-,27-,28+,43?/m1/s1
InChIKeyOWKMDZCIUMYBQH-KENQKNKOSA-N
MW615.58 g/mol
LogP2.71
Rot. Bonds12

About [(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[[(2-ethoxy-2-oxoethyl)amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate

[(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[[(2-ethoxy-2-oxoethyl)amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate (PubChem CID 58059504) has the molecular formula C28H34N5O9P and a molecular weight of 615.58 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[[(2-ethoxy-2-oxoethyl)amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[[(2-ethoxy-2-oxoethyl)amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate
PubChem CID58059504
Molecular FormulaC28H34N5O9P
Molecular Weight615.58 g/mol
Exact Mass615.21
IUPAC Name[(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[[(2-ethoxy-2-oxoethyl)amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate
SMILESCCOC(=O)CNP(=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ccnn23)[C@](C)(O)[C@@H]1OC(=O)C(C)C)Oc1ccccc1
InChIInChI=1S/C28H34N5O9P/c1-5-38-24(34)15-32-43(37,42-19-9-7-6-8-10-19)39-16-22-25(40-26(35)18(2)3)27(4,36)28(17-29,41-22)23-12-11-21-20(30)13-14-31-33(21)23/h6-14,18,22,25,36H,5,15-16,30H2,1-4H3,(H,32,37)/t22-,25-,27-,28+,43?/m1/s1
InChIKeyOWKMDZCIUMYBQH-KENQKNKOSA-N
XLogP2.71
TPSA196.73 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.58
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[[(2-ethoxy-2-oxoethyl)amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[[(2-ethoxy-2-oxoethyl)amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate?
The IUPAC name of [(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[[(2-ethoxy-2-oxoethyl)amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate (CID 58059504) is [(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[[(2-ethoxy-2-oxoethyl)amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate.
What is the SMILES notation for [(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[[(2-ethoxy-2-oxoethyl)amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate?
The canonical SMILES for [(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[[(2-ethoxy-2-oxoethyl)amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate is CCOC(=O)CNP(=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ccnn23)[C@](C)(O)[C@@H]1OC(=O)C(C)C)Oc1ccccc1.
What is the InChIKey of [(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[[(2-ethoxy-2-oxoethyl)amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate?
The InChIKey is OWKMDZCIUMYBQH-KENQKNKOSA-N. The full InChI is InChI=1S/C28H34N5O9P/c1-5-38-24(34)15-32-43(37,42-19-9-7-6-8-10-19)39-16-22-25(40-26(35)18(2)3)27(4,36)28(17-29,41-22)23-12-11-21-20(30)13-14-31-33(21)23/h6-14,18,22,25,36H,5,15-16,30H2,1-4H3,(H,32,37)/t22-,25-,27-,28+,43?/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[[(2-ethoxy-2-oxoethyl)amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate?
[(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[[(2-ethoxy-2-oxoethyl)amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate has a molecular weight of 615.58 g/mol, XLogP of 2.71, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[[(2-ethoxy-2-oxoethyl)amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate is sourced from PubChem (CID 58059504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).