[(2R,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate

C29H35FN5O9P — CID 58059532

IUPAC[(2R,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate
SMILESCCOC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@](C#N)(c2cc(F)c3c(N)ccnn23)[C@](C)(O)[C@@H]1OC(=O)C(C)C)Oc1ccccc1
InChIInChI=1S/C29H35FN5O9P/c1-6-40-27(37)18(4)34-45(39,44-19-10-8-7-9-11-19)41-15-22-25(42-26(36)17(2)3)28(5,38)29(16-31,43-22)23-14-20(30)24-21(32)12-13-33-35(23)24/h7-14,17-18,22,25,38H,6,15,32H2,1-5H3,(H,34,39)/t18-,22+,25+,28+,29-,45-/m0/s1
InChIKeyBJFOUDGAVSCQPY-ITZYKZROSA-N
MW647.60 g/mol
LogP3.24
Rot. Bonds12

About [(2R,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate

[(2R,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate (PubChem CID 58059532) has the molecular formula C29H35FN5O9P and a molecular weight of 647.60 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate
PubChem CID58059532
Molecular FormulaC29H35FN5O9P
Molecular Weight647.60 g/mol
Exact Mass647.22
IUPAC Name[(2R,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate
SMILESCCOC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@](C#N)(c2cc(F)c3c(N)ccnn23)[C@](C)(O)[C@@H]1OC(=O)C(C)C)Oc1ccccc1
InChIInChI=1S/C29H35FN5O9P/c1-6-40-27(37)18(4)34-45(39,44-19-10-8-7-9-11-19)41-15-22-25(42-26(36)17(2)3)28(5,38)29(16-31,43-22)23-14-20(30)24-21(32)12-13-33-35(23)24/h7-14,17-18,22,25,38H,6,15,32H2,1-5H3,(H,34,39)/t18-,22+,25+,28+,29-,45-/m0/s1
InChIKeyBJFOUDGAVSCQPY-ITZYKZROSA-N
XLogP3.24
TPSA196.73 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.60
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate?
The IUPAC name of [(2R,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate (CID 58059532) is [(2R,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate.
What is the SMILES notation for [(2R,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate?
The canonical SMILES for [(2R,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate is CCOC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@](C#N)(c2cc(F)c3c(N)ccnn23)[C@](C)(O)[C@@H]1OC(=O)C(C)C)Oc1ccccc1.
What is the InChIKey of [(2R,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate?
The InChIKey is BJFOUDGAVSCQPY-ITZYKZROSA-N. The full InChI is InChI=1S/C29H35FN5O9P/c1-6-40-27(37)18(4)34-45(39,44-19-10-8-7-9-11-19)41-15-22-25(42-26(36)17(2)3)28(5,38)29(16-31,43-22)23-14-20(30)24-21(32)12-13-33-35(23)24/h7-14,17-18,22,25,38H,6,15,32H2,1-5H3,(H,34,39)/t18-,22+,25+,28+,29-,45-/m0/s1.
What are the key properties of [(2R,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate?
[(2R,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate has a molecular weight of 647.60 g/mol, XLogP of 3.24, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate is sourced from PubChem (CID 58059532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).