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

C29H34N5O10P — CID 170231836

IUPACmethyl (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
SMILESCCC(=O)O[C@H]1[C@H](c2ccc3c(N)ccnn23)O[C@](C#N)(CO[P@](=O)(N[C@@H](C)C(=O)OC)Oc2ccccc2)[C@H]1OC(=O)CC
InChIInChI=1S/C29H34N5O10P/c1-5-23(35)41-26-25(22-13-12-21-20(31)14-15-32-34(21)22)43-29(16-30,27(26)42-24(36)6-2)17-40-45(38,33-18(3)28(37)39-4)44-19-10-8-7-9-11-19/h7-15,18,25-27H,5-6,17,31H2,1-4H3,(H,33,38)/t18-,25-,26-,27-,29+,45+/m0/s1
InChIKeyXNZWWAZJWODXTE-IVFSSLDKSA-N
MW643.59 g/mol
LogP3.25
Rot. Bonds13

About 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

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 (PubChem CID 170231836) has the molecular formula C29H34N5O10P and a molecular weight of 643.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID170231836
Molecular FormulaC29H34N5O10P
Molecular Weight643.59 g/mol
Exact Mass643.20
IUPAC Namemethyl (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
SMILESCCC(=O)O[C@H]1[C@H](c2ccc3c(N)ccnn23)O[C@](C#N)(CO[P@](=O)(N[C@@H](C)C(=O)OC)Oc2ccccc2)[C@H]1OC(=O)CC
InChIInChI=1S/C29H34N5O10P/c1-5-23(35)41-26-25(22-13-12-21-20(31)14-15-32-34(21)22)43-29(16-30,27(26)42-24(36)6-2)17-40-45(38,33-18(3)28(37)39-4)44-19-10-8-7-9-11-19/h7-15,18,25-27H,5-6,17,31H2,1-4H3,(H,33,38)/t18-,25-,26-,27-,29+,45+/m0/s1
InChIKeyXNZWWAZJWODXTE-IVFSSLDKSA-N
XLogP3.25
TPSA202.80 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.59
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
[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
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
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)-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
propan-2-yl (2S)-2-[[[(2R,3S,4S,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-2-(fluoromethyl)-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 161453280
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
[(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
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
[(2S,3S,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-5-[[[[(2S)-1-(3-methoxypropoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate
CID 159977292
ethyl (2S)-2-[[[(2R,3S,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(fluoromethyl)-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 166746581
[(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(=O)O[C@H]1[C@H](c2ccc3c(N)ccnn23)O[C@](C#N)(CO[P@](=O)(N[C@@H](C)C(=O)OC)Oc2ccccc2)[C@H]1OC(=O)CC.
What is the InChIKey of 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?
The InChIKey is XNZWWAZJWODXTE-IVFSSLDKSA-N. The full InChI is InChI=1S/C29H34N5O10P/c1-5-23(35)41-26-25(22-13-12-21-20(31)14-15-32-34(21)22)43-29(16-30,27(26)42-24(36)6-2)17-40-45(38,33-18(3)28(37)39-4)44-19-10-8-7-9-11-19/h7-15,18,25-27H,5-6,17,31H2,1-4H3,(H,33,38)/t18-,25-,26-,27-,29+,45+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 643.59 g/mol, XLogP of 3.25, 13 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170231836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).