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

C31H36N5O11P — CID 170231805

IUPACoxan-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
SMILESCC(=O)O[C@H]1[C@H](c2ccc3c(N)ccnn23)O[C@](C#N)(CO[P@@](=O)(N[C@@H](C)C(=O)OC2CCOCC2)Oc2ccccc2)[C@H]1OC(C)=O
InChIInChI=1S/C31H36N5O11P/c1-19(30(39)45-22-12-15-41-16-13-22)35-48(40,47-23-7-5-4-6-8-23)42-18-31(17-32)29(44-21(3)38)28(43-20(2)37)27(46-31)26-10-9-25-24(33)11-14-34-36(25)26/h4-11,14,19,22,27-29H,12-13,15-16,18,33H2,1-3H3,(H,35,40)/t19-,27-,28-,29-,31+,48-/m0/s1
InChIKeyNWPFTLHZCQNBLG-KVPYNDBJSA-N
MW685.63 g/mol
LogP3.02
Rot. Bonds12

About 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

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 (PubChem CID 170231805) has the molecular formula C31H36N5O11P and a molecular weight of 685.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameoxan-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
PubChem CID170231805
Molecular FormulaC31H36N5O11P
Molecular Weight685.63 g/mol
Exact Mass685.21
IUPAC Nameoxan-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
SMILESCC(=O)O[C@H]1[C@H](c2ccc3c(N)ccnn23)O[C@](C#N)(CO[P@@](=O)(N[C@@H](C)C(=O)OC2CCOCC2)Oc2ccccc2)[C@H]1OC(C)=O
InChIInChI=1S/C31H36N5O11P/c1-19(30(39)45-22-12-15-41-16-13-22)35-48(40,47-23-7-5-4-6-8-23)42-18-31(17-32)29(44-21(3)38)28(43-20(2)37)27(46-31)26-10-9-25-24(33)11-14-34-36(25)26/h4-11,14,19,22,27-29H,12-13,15-16,18,33H2,1-3H3,(H,35,40)/t19-,27-,28-,29-,31+,48-/m0/s1
InChIKeyNWPFTLHZCQNBLG-KVPYNDBJSA-N
XLogP3.02
TPSA212.03 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.63
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
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
oxan-4-yl 2-[[[(2R,3S,4S,5S)-2-cyano-5-[4-(propanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 166731819
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
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
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
[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-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] 2-methylpropanoate
CID 157262543
[(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
[(2S,3S,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-methyl-4-(2-methylpropanoyloxy)-5-[[[[(2S)-1-(oxan-4-yloxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] 2-methylpropanoate
CID 174117419
(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
(4,4-difluorocyclohexyl) (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;(4,4-difluorocyclohexyl) (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 167594071

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)O[C@H]1[C@H](c2ccc3c(N)ccnn23)O[C@](C#N)(CO[P@@](=O)(N[C@@H](C)C(=O)OC2CCOCC2)Oc2ccccc2)[C@H]1OC(C)=O.
What is the InChIKey of 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?
The InChIKey is NWPFTLHZCQNBLG-KVPYNDBJSA-N. The full InChI is InChI=1S/C31H36N5O11P/c1-19(30(39)45-22-12-15-41-16-13-22)35-48(40,47-23-7-5-4-6-8-23)42-18-31(17-32)29(44-21(3)38)28(43-20(2)37)27(46-31)26-10-9-25-24(33)11-14-34-36(25)26/h4-11,14,19,22,27-29H,12-13,15-16,18,33H2,1-3H3,(H,35,40)/t19-,27-,28-,29-,31+,48-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 685.63 g/mol, XLogP of 3.02, 12 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170231805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).