cyclohexyl (2S)-2-[[[(3aS,4R,6S,6aS)-6-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-4-cyano-2-ethoxy-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C31H38N5O9P — CID 174115165

IUPACcyclohexyl (2S)-2-[[[(3aS,4R,6S,6aS)-6-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-4-cyano-2-ethoxy-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methoxy-phenoxyphosphoryl]amino]propanoate
SMILESCCOC1O[C@H]2[C@H](c3ccc4c(N)ccnn34)O[C@](C#N)(COP(=O)(N[C@@H](C)C(=O)OC3CCCCC3)Oc3ccccc3)[C@H]2O1
InChIInChI=1S/C31H38N5O9P/c1-3-39-30-42-27-26(25-15-14-24-23(33)16-17-34-36(24)25)44-31(18-32,28(27)43-30)19-40-46(38,45-22-12-8-5-9-13-22)35-20(2)29(37)41-21-10-6-4-7-11-21/h5,8-9,12-17,20-21,26-28,30H,3-4,6-7,10-11,19,33H2,1-2H3,(H,35,38)/t20-,26-,27-,28-,30?,31+,46?/m0/s1
InChIKeyOEVSYPKKRXZDPA-RUZLKVQRSA-N
MW655.65 g/mol
LogP4.41
Rot. Bonds12

About cyclohexyl (2S)-2-[[[(3aS,4R,6S,6aS)-6-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-4-cyano-2-ethoxy-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methoxy-phenoxyphosphoryl]amino]propanoate

cyclohexyl (2S)-2-[[[(3aS,4R,6S,6aS)-6-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-4-cyano-2-ethoxy-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 174115165) has the molecular formula C31H38N5O9P and a molecular weight of 655.65 g/mol. Its IUPAC name is cyclohexyl (2S)-2-[[[(3aS,4R,6S,6aS)-6-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-4-cyano-2-ethoxy-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Namecyclohexyl (2S)-2-[[[(3aS,4R,6S,6aS)-6-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-4-cyano-2-ethoxy-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methoxy-phenoxyphosphoryl]amino]propanoate
PubChem CID174115165
Molecular FormulaC31H38N5O9P
Molecular Weight655.65 g/mol
Exact Mass655.24
IUPAC Namecyclohexyl (2S)-2-[[[(3aS,4R,6S,6aS)-6-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-4-cyano-2-ethoxy-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methoxy-phenoxyphosphoryl]amino]propanoate
SMILESCCOC1O[C@H]2[C@H](c3ccc4c(N)ccnn34)O[C@](C#N)(COP(=O)(N[C@@H](C)C(=O)OC3CCCCC3)Oc3ccccc3)[C@H]2O1
InChIInChI=1S/C31H38N5O9P/c1-3-39-30-42-27-26(25-15-14-24-23(33)16-17-34-36(24)25)44-31(18-32,28(27)43-30)19-40-46(38,45-22-12-8-5-9-13-22)35-20(2)29(37)41-21-10-6-4-7-11-21/h5,8-9,12-17,20-21,26-28,30H,3-4,6-7,10-11,19,33H2,1-2H3,(H,35,38)/t20-,26-,27-,28-,30?,31+,46?/m0/s1
InChIKeyOEVSYPKKRXZDPA-RUZLKVQRSA-N
XLogP4.41
TPSA177.89 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.65
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze cyclohexyl (2S)-2-[[[(3aS,4R,6S,6aS)-6-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-4-cyano-2-ethoxy-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methoxy-phenoxyphosphoryl]amino]propanoate with MolForge

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Related Compounds

oxan-4-yl (2S)-2-[[[(2R,3S,4S,5S)-3,4-diacetyloxy-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-2-cyanooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 170231805
methyl (2S)-2-[[[(2R,3S,4S,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-2-cyano-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 170231836
cyclobutylmethyl (2S)-2-[[[(2R,3S,4S,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-2-cyano-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 170231817
cyclobutyl (2S)-2-[[[(2R,3S,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 166740905
cyclohexyl (2S)-2-[[[(2R,3S,4R,5S)-2-cyano-3,4-dihydroxy-5-[4-(2-methylpropanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 167685573
methyl (2S)-2-[[[(2R,3S,4S,5S)-3,4-diacetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 161424878
cyclohexyl (2S)-2-[[[(2R,3S,4R,5S)-2-cyano-5-[4-(dodecanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 156835390
(4,4-dimethylcyclohexyl) (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 156835680
cyclohexyl (2S)-2-[[[(3aS,4R,6S,6aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methoxy-phenoxyphosphoryl]amino]propanoate;cyclohexyl (2S)-2-[[[(2R,3S,4R,5S)-2-cyano-5-[4-(dodecanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 167533159
[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl (2S)-2-[[[(2R,3S,4S,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-2-cyano-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 170231831
[(2S,3S,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-(2-methylpropanoyloxy)-5-[[[[1-oxo-1-[4-(trifluoromethyl)cyclohexyl]oxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] 2-methylpropanoate
CID 166731855
(3,3-dimethylcyclohexyl) (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 156835222

Frequently Asked Questions

What is the IUPAC name of cyclohexyl (2S)-2-[[[(3aS,4R,6S,6aS)-6-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-4-cyano-2-ethoxy-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of cyclohexyl (2S)-2-[[[(3aS,4R,6S,6aS)-6-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-4-cyano-2-ethoxy-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 174115165) is cyclohexyl (2S)-2-[[[(3aS,4R,6S,6aS)-6-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-4-cyano-2-ethoxy-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methoxy-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for cyclohexyl (2S)-2-[[[(3aS,4R,6S,6aS)-6-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-4-cyano-2-ethoxy-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for cyclohexyl (2S)-2-[[[(3aS,4R,6S,6aS)-6-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-4-cyano-2-ethoxy-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CCOC1O[C@H]2[C@H](c3ccc4c(N)ccnn34)O[C@](C#N)(COP(=O)(N[C@@H](C)C(=O)OC3CCCCC3)Oc3ccccc3)[C@H]2O1.
What is the InChIKey of cyclohexyl (2S)-2-[[[(3aS,4R,6S,6aS)-6-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-4-cyano-2-ethoxy-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The InChIKey is OEVSYPKKRXZDPA-RUZLKVQRSA-N. The full InChI is InChI=1S/C31H38N5O9P/c1-3-39-30-42-27-26(25-15-14-24-23(33)16-17-34-36(24)25)44-31(18-32,28(27)43-30)19-40-46(38,45-22-12-8-5-9-13-22)35-20(2)29(37)41-21-10-6-4-7-11-21/h5,8-9,12-17,20-21,26-28,30H,3-4,6-7,10-11,19,33H2,1-2H3,(H,35,38)/t20-,26-,27-,28-,30?,31+,46?/m0/s1.
What are the key properties of cyclohexyl (2S)-2-[[[(3aS,4R,6S,6aS)-6-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-4-cyano-2-ethoxy-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
cyclohexyl (2S)-2-[[[(3aS,4R,6S,6aS)-6-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-4-cyano-2-ethoxy-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 655.65 g/mol, XLogP of 4.41, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl (2S)-2-[[[(3aS,4R,6S,6aS)-6-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-4-cyano-2-ethoxy-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 174115165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).