[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl (2-chlorophenyl) [(2R)-2-hexadecoxy-3-phenylmethoxypropyl] phosphate;[(2R,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-hexadecoxy-3-phenylmethoxypropyl] hydrogen phosphate

C85H123ClN10O18P2 — CID 165051747

IUPAC[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl (2-chlorophenyl) [(2R)-2-hexadecoxy-3-phenylmethoxypropyl] phosphate;[(2R,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-hexadecoxy-3-phenylmethoxypropyl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCO[C@H](COCc1ccccc1)COP(=O)(O)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O.CCCCCCCCCCCCCCCCO[C@H](COCc1ccccc1)COP(=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@@H]2OC(C)(C)O[C@@H]21)Oc1ccccc1Cl
InChIInChI=1S/C47H65ClN5O9P.C38H58N5O9P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-22-29-56-37(31-55-30-36-23-18-17-19-24-36)32-57-63(54,62-40-26-21-20-25-38(40)48)58-33-41-43-44(61-46(2,3)60-43)47(34-49,59-41)42-28-27-39-45(50)51-35-52-53(39)42;1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-23-49-31(25-48-24-30-19-16-15-17-20-30)26-50-53(46,47)51-27-33-35(44)36(45)38(28-39,52-33)34-22-21-32-37(40)41-29-42-43(32)34/h17-21,23-28,35,37,41,43-44H,4-16,22,29-33H2,1-3H3,(H2,50,51,52);15-17,19-22,29,31,33,35-36,44-45H,2-14,18,23-27H2,1H3,(H,46,47)(H2,40,41,42)/t37-,41-,43-,44-,47+,63?;31-,33-,35-,36-,38+/m11/s1
InChIKeyPTQUQCFCDCAGKH-OGJXOISSSA-N
MW1670.37 g/mol
LogP17.27
Rot. Bonds56

About [(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl (2-chlorophenyl) [(2R)-2-hexadecoxy-3-phenylmethoxypropyl] phosphate;[(2R,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-hexadecoxy-3-phenylmethoxypropyl] hydrogen phosphate

[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl (2-chlorophenyl) [(2R)-2-hexadecoxy-3-phenylmethoxypropyl] phosphate;[(2R,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-hexadecoxy-3-phenylmethoxypropyl] hydrogen phosphate (PubChem CID 165051747) has the molecular formula C85H123ClN10O18P2 and a molecular weight of 1670.37 g/mol. Its IUPAC name is [(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl (2-chlorophenyl) [(2R)-2-hexadecoxy-3-phenylmethoxypropyl] phosphate;[(2R,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-hexadecoxy-3-phenylmethoxypropyl] hydrogen phosphate.

Molecular Properties

Compound Name[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl (2-chlorophenyl) [(2R)-2-hexadecoxy-3-phenylmethoxypropyl] phosphate;[(2R,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-hexadecoxy-3-phenylmethoxypropyl] hydrogen phosphate
PubChem CID165051747
Molecular FormulaC85H123ClN10O18P2
Molecular Weight1670.37 g/mol
Exact Mass1668.82
IUPAC Name[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl (2-chlorophenyl) [(2R)-2-hexadecoxy-3-phenylmethoxypropyl] phosphate;[(2R,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-hexadecoxy-3-phenylmethoxypropyl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCO[C@H](COCc1ccccc1)COP(=O)(O)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O.CCCCCCCCCCCCCCCCO[C@H](COCc1ccccc1)COP(=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@@H]2OC(C)(C)O[C@@H]21)Oc1ccccc1Cl
InChIInChI=1S/C47H65ClN5O9P.C38H58N5O9P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-22-29-56-37(31-55-30-36-23-18-17-19-24-36)32-57-63(54,62-40-26-21-20-25-38(40)48)58-33-41-43-44(61-46(2,3)60-43)47(34-49,59-41)42-28-27-39-45(50)51-35-52-53(39)42;1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-23-49-31(25-48-24-30-19-16-15-17-20-30)26-50-53(46,47)51-27-33-35(44)36(45)38(28-39,52-33)34-22-21-32-37(40)41-29-42-43(32)34/h17-21,23-28,35,37,41,43-44H,4-16,22,29-33H2,1-3H3,(H2,50,51,52);15-17,19-22,29,31,33,35-36,44-45H,2-14,18,23-27H2,1H3,(H,46,47)(H2,40,41,42)/t37-,41-,43-,44-,47+,63?;31-,33-,35-,36-,38+/m11/s1
InChIKeyPTQUQCFCDCAGKH-OGJXOISSSA-N
XLogP17.27
TPSA374.82 Ų
H-Bond Donors5
H-Bond Acceptors27
Rotatable Bonds56
Heavy Atoms116
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001670.37
LogP ≤ 517.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

Analyze [(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl (2-chlorophenyl) [(2R)-2-hexadecoxy-3-phenylmethoxypropyl] phosphate;[(2R,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-hexadecoxy-3-phenylmethoxypropyl] hydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(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
[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl (2-chlorophenyl) [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-[(Z)-octadec-9-enoxy]propyl] phosphate
CID 163561361
[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl (2-chlorophenyl) [(2R)-2-(4-cyano-3,5-dimethoxyphenoxy)-3-octadecoxypropyl] phosphate
CID 163260180
[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl (4-nitrophenyl) [(2R)-3-octadecoxy-2-propan-2-yloxypropyl] phosphate;[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-3-octadecoxy-2-propan-2-yloxypropyl] hydrogen phosphate
CID 163773849
[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl bis(2-chlorophenyl) phosphate
CID 163260087
[(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-(2-cyanophenoxy)-3-octadecoxypropyl] hydrogen phosphate
CID 167002246
[(3aS,4R,6R)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl benzyl [(2R)-2-phenylmethoxybutyl] phosphate
CID 174116892
[(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
[(1R)-1-[(4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(2-chlorophenoxy)-[(2R)-2-octadecoxy-3-phenylmethoxypropoxy]phosphoryl]oxyethyl] cyanate
CID 170083639
[(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
bis[[(2R,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-cyanophenyl)methoxy]-3-octadecoxypropyl] phosphate
CID 177254856
[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-ethynyl-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(4-chloro-3-cyanophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate
CID 170090694

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl (2-chlorophenyl) [(2R)-2-hexadecoxy-3-phenylmethoxypropyl] phosphate;[(2R,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-hexadecoxy-3-phenylmethoxypropyl] hydrogen phosphate?
The IUPAC name of [(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl (2-chlorophenyl) [(2R)-2-hexadecoxy-3-phenylmethoxypropyl] phosphate;[(2R,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-hexadecoxy-3-phenylmethoxypropyl] hydrogen phosphate (CID 165051747) is [(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl (2-chlorophenyl) [(2R)-2-hexadecoxy-3-phenylmethoxypropyl] phosphate;[(2R,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-hexadecoxy-3-phenylmethoxypropyl] hydrogen phosphate.
What is the SMILES notation for [(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl (2-chlorophenyl) [(2R)-2-hexadecoxy-3-phenylmethoxypropyl] phosphate;[(2R,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-hexadecoxy-3-phenylmethoxypropyl] hydrogen phosphate?
The canonical SMILES for [(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl (2-chlorophenyl) [(2R)-2-hexadecoxy-3-phenylmethoxypropyl] phosphate;[(2R,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-hexadecoxy-3-phenylmethoxypropyl] hydrogen phosphate is CCCCCCCCCCCCCCCCO[C@H](COCc1ccccc1)COP(=O)(O)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O.CCCCCCCCCCCCCCCCO[C@H](COCc1ccccc1)COP(=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@@H]2OC(C)(C)O[C@@H]21)Oc1ccccc1Cl.
What is the InChIKey of [(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl (2-chlorophenyl) [(2R)-2-hexadecoxy-3-phenylmethoxypropyl] phosphate;[(2R,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-hexadecoxy-3-phenylmethoxypropyl] hydrogen phosphate?
The InChIKey is PTQUQCFCDCAGKH-OGJXOISSSA-N. The full InChI is InChI=1S/C47H65ClN5O9P.C38H58N5O9P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-22-29-56-37(31-55-30-36-23-18-17-19-24-36)32-57-63(54,62-40-26-21-20-25-38(40)48)58-33-41-43-44(61-46(2,3)60-43)47(34-49,59-41)42-28-27-39-45(50)51-35-52-53(39)42;1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-23-49-31(25-48-24-30-19-16-15-17-20-30)26-50-53(46,47)51-27-33-35(44)36(45)38(28-39,52-33)34-22-21-32-37(40)41-29-42-43(32)34/h17-21,23-28,35,37,41,43-44H,4-16,22,29-33H2,1-3H3,(H2,50,51,52);15-17,19-22,29,31,33,35-36,44-45H,2-14,18,23-27H2,1H3,(H,46,47)(H2,40,41,42)/t37-,41-,43-,44-,47+,63?;31-,33-,35-,36-,38+/m11/s1.
What are the key properties of [(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl (2-chlorophenyl) [(2R)-2-hexadecoxy-3-phenylmethoxypropyl] phosphate;[(2R,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-hexadecoxy-3-phenylmethoxypropyl] hydrogen phosphate?
[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl (2-chlorophenyl) [(2R)-2-hexadecoxy-3-phenylmethoxypropyl] phosphate;[(2R,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-hexadecoxy-3-phenylmethoxypropyl] hydrogen phosphate has a molecular weight of 1670.37 g/mol, XLogP of 17.27, 56 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl (2-chlorophenyl) [(2R)-2-hexadecoxy-3-phenylmethoxypropyl] phosphate;[(2R,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-hexadecoxy-3-phenylmethoxypropyl] hydrogen phosphate is sourced from PubChem (CID 165051747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).