propan-2-yl (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 161453276

IUPACpropan-2-yl (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
SMILESCC(C)OC(=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/c1-15(2)36-24(33)16(3)29-39(34,38-17-7-5-4-6-8-17)35-14-25(13-26)23(32)21(31)22(37-25)20-10-9-19-18(27)11-12-28-30(19)20/h4-12,15-16,21-23,31-32H,13-14,27H2,1-3H3,(H,29,34)/t16-,21-,22-,23-,25+,39-/m0/s1
InChIKeyWCNIRCQZJKWCAL-VWYLASBCSA-N
MW566.52 g/mol
LogP2.55
Rot. Bonds11

About propan-2-yl (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

propan-2-yl (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 161453276) has the molecular formula C25H32FN4O8P and a molecular weight of 566.52 g/mol. Its IUPAC name is propan-2-yl (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 Namepropan-2-yl (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 CID161453276
Molecular FormulaC25H32FN4O8P
Molecular Weight566.52 g/mol
Exact Mass566.19
IUPAC Namepropan-2-yl (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
SMILESCC(C)OC(=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/c1-15(2)36-24(33)16(3)29-39(34,38-17-7-5-4-6-8-17)35-14-25(13-26)23(32)21(31)22(37-25)20-10-9-19-18(27)11-12-28-30(19)20/h4-12,15-16,21-23,31-32H,13-14,27H2,1-3H3,(H,29,34)/t16-,21-,22-,23-,25+,39-/m0/s1
InChIKeyWCNIRCQZJKWCAL-VWYLASBCSA-N
XLogP2.55
TPSA166.87 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds11
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'}

Analyze propan-2-yl (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (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 propan-2-yl (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 161453276) is propan-2-yl (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 propan-2-yl (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 propan-2-yl (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 CC(C)OC(=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 propan-2-yl (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 WCNIRCQZJKWCAL-VWYLASBCSA-N. The full InChI is InChI=1S/C25H32FN4O8P/c1-15(2)36-24(33)16(3)29-39(34,38-17-7-5-4-6-8-17)35-14-25(13-26)23(32)21(31)22(37-25)20-10-9-19-18(27)11-12-28-30(19)20/h4-12,15-16,21-23,31-32H,13-14,27H2,1-3H3,(H,29,34)/t16-,21-,22-,23-,25+,39-/m0/s1.
What are the key properties of propan-2-yl (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?
propan-2-yl (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, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (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 161453276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).