[(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

C81H131N11O20P2 — CID 163773849

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 (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
SMILESCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)OC(C)C.CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@@H]2OC(C)(C)O[C@@H]21)Oc1ccc([N+](=O)[O-])cc1)OC(C)C
InChIInChI=1S/C45H69N6O11P.C36H62N5O9P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28-55-29-37(58-34(2)3)30-56-63(54,62-36-24-22-35(23-25-36)51(52)53)57-31-39-41-42(61-44(4,5)60-41)45(32-46,59-39)40-27-26-38-43(47)48-33-49-50(38)40;1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-46-23-29(49-28(2)3)24-47-51(44,45)48-25-31-33(42)34(43)36(26-37,50-31)32-21-20-30-35(38)39-27-40-41(30)32/h22-27,33-34,37,39,41-42H,6-21,28-31H2,1-5H3,(H2,47,48,49);20-21,27-29,31,33-34,42-43H,4-19,22-25H2,1-3H3,(H,44,45)(H2,38,39,40)/t37-,39-,41-,42-,45+,63?;29-,31-,33-,34-,36+/m11/s1
InChIKeyMISDVBSTIOYOMC-GVSVUZTNSA-N
MW1640.94 g/mol
LogP16.51
Rot. Bonds59

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 (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

[(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 (PubChem CID 163773849) has the molecular formula C81H131N11O20P2 and a molecular weight of 1640.94 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 (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.

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 (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
PubChem CID163773849
Molecular FormulaC81H131N11O20P2
Molecular Weight1640.94 g/mol
Exact Mass1639.90
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 (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
SMILESCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)OC(C)C.CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@@H]2OC(C)(C)O[C@@H]21)Oc1ccc([N+](=O)[O-])cc1)OC(C)C
InChIInChI=1S/C45H69N6O11P.C36H62N5O9P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28-55-29-37(58-34(2)3)30-56-63(54,62-36-24-22-35(23-25-36)51(52)53)57-31-39-41-42(61-44(4,5)60-41)45(32-46,59-39)40-27-26-38-43(47)48-33-49-50(38)40;1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-46-23-29(49-28(2)3)24-47-51(44,45)48-25-31-33(42)34(43)36(26-37,50-31)32-21-20-30-35(38)39-27-40-41(30)32/h22-27,33-34,37,39,41-42H,6-21,28-31H2,1-5H3,(H2,47,48,49);20-21,27-29,31,33-34,42-43H,4-19,22-25H2,1-3H3,(H,44,45)(H2,38,39,40)/t37-,39-,41-,42-,45+,63?;29-,31-,33-,34-,36+/m11/s1
InChIKeyMISDVBSTIOYOMC-GVSVUZTNSA-N
XLogP16.51
TPSA417.96 Ų
H-Bond Donors5
H-Bond Acceptors29
Rotatable Bonds59
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001640.94
LogP ≤ 516.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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 (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 with MolForge

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Related Compounds

[(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
[(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-methyl-3-octadecoxypropyl] hydrogen phosphate
CID 163260002
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-(4-cyano-3-propan-2-yloxyphenoxy)-3-octadecoxypropyl] phosphate
CID 177254892
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-methoxy-3-octadecoxypropyl] phosphate
CID 177254923
[(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
[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2S)-2-(2,6-dicyano-4-methylphenoxy)-3-hexadecoxypropyl] hydrogen phosphate
CID 166596438
[(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-[(6-cyano-2-pyridinyl)oxy]-3-octadecoxypropyl] hydrogen phosphate
CID 163980749
[(2R,4S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-hydroxy-12-nonoxydodecyl] hydrogen phosphate
CID 176768833
[(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[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(4-methoxy-2-pyridinyl)oxy]-3-octadecoxypropyl] hydrogen phosphate
CID 163608678
[(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-(2-cyano-6-isocyano-4-methylphenoxy)-3-octadecoxypropyl] hydrogen phosphate
CID 164764629
[(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-[(4-cyano-3-fluorophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate
CID 163981303

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 (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?
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 (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) 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 (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.
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 (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?
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 (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 is CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)OC(C)C.CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@@H]2OC(C)(C)O[C@@H]21)Oc1ccc([N+](=O)[O-])cc1)OC(C)C.
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 (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?
The InChIKey is MISDVBSTIOYOMC-GVSVUZTNSA-N. The full InChI is InChI=1S/C45H69N6O11P.C36H62N5O9P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28-55-29-37(58-34(2)3)30-56-63(54,62-36-24-22-35(23-25-36)51(52)53)57-31-39-41-42(61-44(4,5)60-41)45(32-46,59-39)40-27-26-38-43(47)48-33-49-50(38)40;1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-46-23-29(49-28(2)3)24-47-51(44,45)48-25-31-33(42)34(43)36(26-37,50-31)32-21-20-30-35(38)39-27-40-41(30)32/h22-27,33-34,37,39,41-42H,6-21,28-31H2,1-5H3,(H2,47,48,49);20-21,27-29,31,33-34,42-43H,4-19,22-25H2,1-3H3,(H,44,45)(H2,38,39,40)/t37-,39-,41-,42-,45+,63?;29-,31-,33-,34-,36+/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 (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?
[(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 has a molecular weight of 1640.94 g/mol, XLogP of 16.51, 59 rotatable bonds, 5 hydrogen bond donors, and 29 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 (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 is sourced from PubChem (CID 163773849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).