2-ethylbutyl (2S)-2-[[[(2R,3R,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-2-cyano-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C28H35FN5O7P — CID 118068957

IUPAC2-ethylbutyl (2S)-2-[[[(2R,3R,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-2-cyano-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
SMILESCCC(CC)COC(=O)[C@H](C)NP(=O)(OC[C@@]1(C#N)O[C@@H](c2ccc3c(N)ccnn23)[C@H](F)[C@@H]1O)Oc1ccccc1
InChIInChI=1S/C28H35FN5O7P/c1-4-19(5-2)15-38-27(36)18(3)33-42(37,41-20-9-7-6-8-10-20)39-17-28(16-30)26(35)24(29)25(40-28)23-12-11-22-21(31)13-14-32-34(22)23/h6-14,18-19,24-26,35H,4-5,15,17,31H2,1-3H3,(H,33,37)/t18-,24-,25-,26-,28+,42?/m0/s1
InChIKeyMFVIMSHLMZOSMT-NTWOWROKSA-N
MW603.59 g/mol
LogP4.11
Rot. Bonds13

About 2-ethylbutyl (2S)-2-[[[(2R,3R,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-2-cyano-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

2-ethylbutyl (2S)-2-[[[(2R,3R,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-2-cyano-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 118068957) has the molecular formula C28H35FN5O7P and a molecular weight of 603.59 g/mol. Its IUPAC name is 2-ethylbutyl (2S)-2-[[[(2R,3R,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-2-cyano-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Name2-ethylbutyl (2S)-2-[[[(2R,3R,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-2-cyano-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
PubChem CID118068957
Molecular FormulaC28H35FN5O7P
Molecular Weight603.59 g/mol
Exact Mass603.23
IUPAC Name2-ethylbutyl (2S)-2-[[[(2R,3R,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-2-cyano-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
SMILESCCC(CC)COC(=O)[C@H](C)NP(=O)(OC[C@@]1(C#N)O[C@@H](c2ccc3c(N)ccnn23)[C@H](F)[C@@H]1O)Oc1ccccc1
InChIInChI=1S/C28H35FN5O7P/c1-4-19(5-2)15-38-27(36)18(3)33-42(37,41-20-9-7-6-8-10-20)39-17-28(16-30)26(35)24(29)25(40-28)23-12-11-22-21(31)13-14-32-34(22)23/h6-14,18-19,24-26,35H,4-5,15,17,31H2,1-3H3,(H,33,37)/t18-,24-,25-,26-,28+,42?/m0/s1
InChIKeyMFVIMSHLMZOSMT-NTWOWROKSA-N
XLogP4.11
TPSA170.43 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.59
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-ethylbutyl (2S)-2-[[[(2R,3R,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-2-cyano-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-ethylbutyl (2S)-2-[[[(2R,3R,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-2-cyano-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of 2-ethylbutyl (2S)-2-[[[(2R,3R,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-2-cyano-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 118068957) is 2-ethylbutyl (2S)-2-[[[(2R,3R,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-2-cyano-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for 2-ethylbutyl (2S)-2-[[[(2R,3R,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-2-cyano-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for 2-ethylbutyl (2S)-2-[[[(2R,3R,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-2-cyano-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CCC(CC)COC(=O)[C@H](C)NP(=O)(OC[C@@]1(C#N)O[C@@H](c2ccc3c(N)ccnn23)[C@H](F)[C@@H]1O)Oc1ccccc1.
What is the InChIKey of 2-ethylbutyl (2S)-2-[[[(2R,3R,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-2-cyano-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The InChIKey is MFVIMSHLMZOSMT-NTWOWROKSA-N. The full InChI is InChI=1S/C28H35FN5O7P/c1-4-19(5-2)15-38-27(36)18(3)33-42(37,41-20-9-7-6-8-10-20)39-17-28(16-30)26(35)24(29)25(40-28)23-12-11-22-21(31)13-14-32-34(22)23/h6-14,18-19,24-26,35H,4-5,15,17,31H2,1-3H3,(H,33,37)/t18-,24-,25-,26-,28+,42?/m0/s1.
What are the key properties of 2-ethylbutyl (2S)-2-[[[(2R,3R,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-2-cyano-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
2-ethylbutyl (2S)-2-[[[(2R,3R,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-2-cyano-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 603.59 g/mol, XLogP of 4.11, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylbutyl (2S)-2-[[[(2R,3R,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-2-cyano-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 118068957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).