[(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[hydroxy-[(2R)-3-octadecoxy-2-phenylmethoxypropoxy]phosphoryl]oxymethyl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate

C49H75N4O11P — CID 163848722

IUPAC[(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[hydroxy-[(2R)-3-octadecoxy-2-phenylmethoxypropoxy]phosphoryl]oxymethyl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate
SMILESCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ccnn23)[C@H](OC(=O)C(C)C)[C@@H]1OC(=O)C(C)C)OCc1ccccc1
InChIInChI=1S/C49H75N4O11P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-31-58-33-40(59-32-39-25-22-21-23-26-39)34-60-65(56,57)61-35-43-45(62-47(54)37(2)3)46(63-48(55)38(4)5)49(36-50,64-43)44-28-27-42-41(51)29-30-52-53(42)44/h21-23,25-30,37-38,40,43,45-46H,6-20,24,31-35,51H2,1-5H3,(H,56,57)/t40-,43-,45-,46-,49+/m1/s1
InChIKeyNXYYSZPRBHRAAK-PCLISHHYSA-N
MW927.13 g/mol
LogP10.17
Rot. Bonds33

About [(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[hydroxy-[(2R)-3-octadecoxy-2-phenylmethoxypropoxy]phosphoryl]oxymethyl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate

[(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[hydroxy-[(2R)-3-octadecoxy-2-phenylmethoxypropoxy]phosphoryl]oxymethyl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate (PubChem CID 163848722) has the molecular formula C49H75N4O11P and a molecular weight of 927.13 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[hydroxy-[(2R)-3-octadecoxy-2-phenylmethoxypropoxy]phosphoryl]oxymethyl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[hydroxy-[(2R)-3-octadecoxy-2-phenylmethoxypropoxy]phosphoryl]oxymethyl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate
PubChem CID163848722
Molecular FormulaC49H75N4O11P
Molecular Weight927.13 g/mol
Exact Mass926.52
IUPAC Name[(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[hydroxy-[(2R)-3-octadecoxy-2-phenylmethoxypropoxy]phosphoryl]oxymethyl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate
SMILESCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ccnn23)[C@H](OC(=O)C(C)C)[C@@H]1OC(=O)C(C)C)OCc1ccccc1
InChIInChI=1S/C49H75N4O11P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-31-58-33-40(59-32-39-25-22-21-23-26-39)34-60-65(56,57)61-35-43-45(62-47(54)37(2)3)46(63-48(55)38(4)5)49(36-50,64-43)44-28-27-42-41(51)29-30-52-53(42)44/h21-23,25-30,37-38,40,43,45-46H,6-20,24,31-35,51H2,1-5H3,(H,56,57)/t40-,43-,45-,46-,49+/m1/s1
InChIKeyNXYYSZPRBHRAAK-PCLISHHYSA-N
XLogP10.17
TPSA203.16 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds33
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500927.13
LogP ≤ 510.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[hydroxy-[(2R)-3-octadecoxy-2-phenylmethoxypropoxy]phosphoryl]oxymethyl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate with MolForge

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Related Compounds

[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate;[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(3,4-difluorophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate;[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(3,5-difluorophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate;[(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[hydroxy-[(2R)-3-octadecoxy-2-phenylmethoxypropoxy]phosphoryl]oxymethyl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate
CID 163848718
[(2R,4S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2S)-3-octadecoxy-2-phenylmethoxypropyl] hydrogen phosphate
CID 176768851
[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-(2-chlorophenoxy)-3-octadecoxypropyl] hydrogen phosphate
CID 163453298
[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-1-octadecoxy-3-phenoxypropan-2-yl] hydrogen phosphate
CID 165069884
[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl 3-hexadecoxypropyl hydrogen phosphate
CID 170088465
[(1R,3R,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [(2S)-3-octadecoxy-2-phenylmethoxypropyl] hydrogen phosphate
CID 167002083
[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-(4-cyano-3,5-dimethoxyphenoxy)-3-octadecoxypropyl] hydrogen phosphate
CID 164995372
[(3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-tetradecoxypropyl] hydrogen phosphate
CID 167002111
[(2R)-2-[(4-chlorophenyl)methoxy]-3-octadecoxypropyl] [(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl hydrogen phosphate
CID 170088450
[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl (3-octadecoxy-2-phenylmethoxypropyl) hydrogen phosphate
CID 170089975
[(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-amino-2-methylpropanoate
CID 163874980
[(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-hydroxyoxolan-2-yl]methyl [(2R)-2-[(4-methylphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate
CID 167002441

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[hydroxy-[(2R)-3-octadecoxy-2-phenylmethoxypropoxy]phosphoryl]oxymethyl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate?
The IUPAC name of [(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[hydroxy-[(2R)-3-octadecoxy-2-phenylmethoxypropoxy]phosphoryl]oxymethyl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate (CID 163848722) is [(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[hydroxy-[(2R)-3-octadecoxy-2-phenylmethoxypropoxy]phosphoryl]oxymethyl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate.
What is the SMILES notation for [(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[hydroxy-[(2R)-3-octadecoxy-2-phenylmethoxypropoxy]phosphoryl]oxymethyl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate?
The canonical SMILES for [(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[hydroxy-[(2R)-3-octadecoxy-2-phenylmethoxypropoxy]phosphoryl]oxymethyl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate is CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ccnn23)[C@H](OC(=O)C(C)C)[C@@H]1OC(=O)C(C)C)OCc1ccccc1.
What is the InChIKey of [(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[hydroxy-[(2R)-3-octadecoxy-2-phenylmethoxypropoxy]phosphoryl]oxymethyl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate?
The InChIKey is NXYYSZPRBHRAAK-PCLISHHYSA-N. The full InChI is InChI=1S/C49H75N4O11P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-31-58-33-40(59-32-39-25-22-21-23-26-39)34-60-65(56,57)61-35-43-45(62-47(54)37(2)3)46(63-48(55)38(4)5)49(36-50,64-43)44-28-27-42-41(51)29-30-52-53(42)44/h21-23,25-30,37-38,40,43,45-46H,6-20,24,31-35,51H2,1-5H3,(H,56,57)/t40-,43-,45-,46-,49+/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[hydroxy-[(2R)-3-octadecoxy-2-phenylmethoxypropoxy]phosphoryl]oxymethyl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate?
[(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[hydroxy-[(2R)-3-octadecoxy-2-phenylmethoxypropoxy]phosphoryl]oxymethyl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate has a molecular weight of 927.13 g/mol, XLogP of 10.17, 33 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[hydroxy-[(2R)-3-octadecoxy-2-phenylmethoxypropoxy]phosphoryl]oxymethyl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate is sourced from PubChem (CID 163848722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).