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

C29H36N5O9P — CID 58059503

IUPAC[(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate
SMILESCCOC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ccnn23)[C@](C)(O)[C@@H]1OC(=O)C(C)C)Oc1ccccc1
InChIInChI=1S/C29H36N5O9P/c1-6-39-27(36)19(4)33-44(38,43-20-10-8-7-9-11-20)40-16-23-25(41-26(35)18(2)3)28(5,37)29(17-30,42-23)24-13-12-22-21(31)14-15-32-34(22)24/h7-15,18-19,23,25,37H,6,16,31H2,1-5H3,(H,33,38)/t19-,23+,25+,28+,29-,44-/m0/s1
InChIKeyMCFGLPGPSQOFTR-MGXILVLHSA-N
MW629.61 g/mol
LogP3.10
Rot. Bonds12

About [(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]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-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate (PubChem CID 58059503) has the molecular formula C29H36N5O9P and a molecular weight of 629.61 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]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-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate
PubChem CID58059503
Molecular FormulaC29H36N5O9P
Molecular Weight629.61 g/mol
Exact Mass629.23
IUPAC Name[(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate
SMILESCCOC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ccnn23)[C@](C)(O)[C@@H]1OC(=O)C(C)C)Oc1ccccc1
InChIInChI=1S/C29H36N5O9P/c1-6-39-27(36)19(4)33-44(38,43-20-10-8-7-9-11-20)40-16-23-25(41-26(35)18(2)3)28(5,37)29(17-30,42-23)24-13-12-22-21(31)14-15-32-34(22)24/h7-15,18-19,23,25,37H,6,16,31H2,1-5H3,(H,33,38)/t19-,23+,25+,28+,29-,44-/m0/s1
InChIKeyMCFGLPGPSQOFTR-MGXILVLHSA-N
XLogP3.10
TPSA196.73 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.61
LogP ≤ 53.10
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-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]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-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]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-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate (CID 58059503) is [(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]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-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]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-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate is CCOC(=O)[C@H](C)N[P@](=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-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate?
The InChIKey is MCFGLPGPSQOFTR-MGXILVLHSA-N. The full InChI is InChI=1S/C29H36N5O9P/c1-6-39-27(36)19(4)33-44(38,43-20-10-8-7-9-11-20)40-16-23-25(41-26(35)18(2)3)28(5,37)29(17-30,42-23)24-13-12-22-21(31)14-15-32-34(22)24/h7-15,18-19,23,25,37H,6,16,31H2,1-5H3,(H,33,38)/t19-,23+,25+,28+,29-,44-/m0/s1.
What are the key properties of [(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]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-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate has a molecular weight of 629.61 g/mol, XLogP of 3.10, 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-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate is sourced from PubChem (CID 58059503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).