hexyl (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

C28H38FN4O8P — CID 161453278

IUPAChexyl (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
SMILESCCCCCCOC(=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/C28H38FN4O8P/c1-3-4-5-9-16-38-27(36)19(2)32-42(37,41-20-10-7-6-8-11-20)39-18-28(17-29)26(35)24(34)25(40-28)23-13-12-22-21(30)14-15-31-33(22)23/h6-8,10-15,19,24-26,34-35H,3-5,9,16-18,30H2,1-2H3,(H,32,37)/t19-,24-,25-,26-,28+,42-/m0/s1
InChIKeyRSXOQQYMEPVVOG-LYXMYFBLSA-N
MW608.60 g/mol
LogP3.72
Rot. Bonds15

About hexyl (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

hexyl (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 161453278) has the molecular formula C28H38FN4O8P and a molecular weight of 608.60 g/mol. Its IUPAC name is hexyl (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 Namehexyl (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 CID161453278
Molecular FormulaC28H38FN4O8P
Molecular Weight608.60 g/mol
Exact Mass608.24
IUPAC Namehexyl (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
SMILESCCCCCCOC(=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/C28H38FN4O8P/c1-3-4-5-9-16-38-27(36)19(2)32-42(37,41-20-10-7-6-8-11-20)39-18-28(17-29)26(35)24(34)25(40-28)23-13-12-22-21(30)14-15-31-33(22)23/h6-8,10-15,19,24-26,34-35H,3-5,9,16-18,30H2,1-2H3,(H,32,37)/t19-,24-,25-,26-,28+,42-/m0/s1
InChIKeyRSXOQQYMEPVVOG-LYXMYFBLSA-N
XLogP3.72
TPSA166.87 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.60
LogP ≤ 53.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze hexyl (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 hexyl (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 hexyl (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 161453278) is hexyl (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 hexyl (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 hexyl (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 CCCCCCOC(=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 hexyl (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 RSXOQQYMEPVVOG-LYXMYFBLSA-N. The full InChI is InChI=1S/C28H38FN4O8P/c1-3-4-5-9-16-38-27(36)19(2)32-42(37,41-20-10-7-6-8-11-20)39-18-28(17-29)26(35)24(34)25(40-28)23-13-12-22-21(30)14-15-31-33(22)23/h6-8,10-15,19,24-26,34-35H,3-5,9,16-18,30H2,1-2H3,(H,32,37)/t19-,24-,25-,26-,28+,42-/m0/s1.
What are the key properties of hexyl (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?
hexyl (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 608.60 g/mol, XLogP of 3.72, 15 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl (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 161453278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).