ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C25H29FN5O8P — CID 58059538

IUPACethyl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
SMILESCCOC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@](C#N)(c2cc(F)c3c(N)ccnn23)[C@](C)(O)[C@@H]1O)Oc1ccccc1
InChIInChI=1S/C25H29FN5O8P/c1-4-36-23(33)15(2)30-40(35,39-16-8-6-5-7-9-16)37-13-19-22(32)24(3,34)25(14-27,38-19)20-12-17(26)21-18(28)10-11-29-31(20)21/h5-12,15,19,22,32,34H,4,13,28H2,1-3H3,(H,30,35)/t15-,19+,22+,24+,25-,40?/m0/s1
InChIKeyWJZBKOPXTLJPKM-OWGYZQGLSA-N
MW577.51 g/mol
LogP2.03
Rot. Bonds10

About ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 58059538) has the molecular formula C25H29FN5O8P and a molecular weight of 577.51 g/mol. Its IUPAC name is ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
PubChem CID58059538
Molecular FormulaC25H29FN5O8P
Molecular Weight577.51 g/mol
Exact Mass577.17
IUPAC Nameethyl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
SMILESCCOC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@](C#N)(c2cc(F)c3c(N)ccnn23)[C@](C)(O)[C@@H]1O)Oc1ccccc1
InChIInChI=1S/C25H29FN5O8P/c1-4-36-23(33)15(2)30-40(35,39-16-8-6-5-7-9-16)37-13-19-22(32)24(3,34)25(14-27,38-19)20-12-17(26)21-18(28)10-11-29-31(20)21/h5-12,15,19,22,32,34H,4,13,28H2,1-3H3,(H,30,35)/t15-,19+,22+,24+,25-,40?/m0/s1
InChIKeyWJZBKOPXTLJPKM-OWGYZQGLSA-N
XLogP2.03
TPSA190.66 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.51
LogP ≤ 52.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 58059538) is ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CCOC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@](C#N)(c2cc(F)c3c(N)ccnn23)[C@](C)(O)[C@@H]1O)Oc1ccccc1.
What is the InChIKey of ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The InChIKey is WJZBKOPXTLJPKM-OWGYZQGLSA-N. The full InChI is InChI=1S/C25H29FN5O8P/c1-4-36-23(33)15(2)30-40(35,39-16-8-6-5-7-9-16)37-13-19-22(32)24(3,34)25(14-27,38-19)20-12-17(26)21-18(28)10-11-29-31(20)21/h5-12,15,19,22,32,34H,4,13,28H2,1-3H3,(H,30,35)/t15-,19+,22+,24+,25-,40?/m0/s1.
What are the key properties of ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 577.51 g/mol, XLogP of 2.03, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 58059538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).