propyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-2-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C25H32FN4O8P — CID 161453277

IUPACpropyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-2-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
SMILESCCCOC(=O)[C@H](C)N[P@](=O)(OC[C@@]1(CF)O[C@@H](c2ccc3c(N)ccnn23)[C@H](O)[C@@H]1O)Oc1ccccc1
InChIInChI=1S/C25H32FN4O8P/c1-3-13-35-24(33)16(2)29-39(34,38-17-7-5-4-6-8-17)36-15-25(14-26)23(32)21(31)22(37-25)20-10-9-19-18(27)11-12-28-30(19)20/h4-12,16,21-23,31-32H,3,13-15,27H2,1-2H3,(H,29,34)/t16-,21-,22-,23-,25+,39-/m0/s1
InChIKeyLHTBQQXQPUXOTD-VWYLASBCSA-N
MW566.52 g/mol
LogP2.55
Rot. Bonds12

About propyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-2-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

propyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-2-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 161453277) has the molecular formula C25H32FN4O8P and a molecular weight of 566.52 g/mol. Its IUPAC name is propyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-2-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Namepropyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-2-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
PubChem CID161453277
Molecular FormulaC25H32FN4O8P
Molecular Weight566.52 g/mol
Exact Mass566.19
IUPAC Namepropyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-2-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
SMILESCCCOC(=O)[C@H](C)N[P@](=O)(OC[C@@]1(CF)O[C@@H](c2ccc3c(N)ccnn23)[C@H](O)[C@@H]1O)Oc1ccccc1
InChIInChI=1S/C25H32FN4O8P/c1-3-13-35-24(33)16(2)29-39(34,38-17-7-5-4-6-8-17)36-15-25(14-26)23(32)21(31)22(37-25)20-10-9-19-18(27)11-12-28-30(19)20/h4-12,16,21-23,31-32H,3,13-15,27H2,1-2H3,(H,29,34)/t16-,21-,22-,23-,25+,39-/m0/s1
InChIKeyLHTBQQXQPUXOTD-VWYLASBCSA-N
XLogP2.55
TPSA166.87 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.52
LogP ≤ 52.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-2-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of propyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-2-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 161453277) is propyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-2-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for propyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-2-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for propyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-2-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CCCOC(=O)[C@H](C)N[P@](=O)(OC[C@@]1(CF)O[C@@H](c2ccc3c(N)ccnn23)[C@H](O)[C@@H]1O)Oc1ccccc1.
What is the InChIKey of propyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-2-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The InChIKey is LHTBQQXQPUXOTD-VWYLASBCSA-N. The full InChI is InChI=1S/C25H32FN4O8P/c1-3-13-35-24(33)16(2)29-39(34,38-17-7-5-4-6-8-17)36-15-25(14-26)23(32)21(31)22(37-25)20-10-9-19-18(27)11-12-28-30(19)20/h4-12,16,21-23,31-32H,3,13-15,27H2,1-2H3,(H,29,34)/t16-,21-,22-,23-,25+,39-/m0/s1.
What are the key properties of propyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-2-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
propyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-2-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 566.52 g/mol, XLogP of 2.55, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-2-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 161453277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).