[(3aS,4R,6S,6aS)-6-(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-4-yl]methyl [(2R)-2-[(4-cyano-3-propan-2-yloxyphenyl)methoxy]henicosyl] hydrogen phosphate

C47H71N6O9P — CID 168831345

About [(3aS,4R,6S,6aS)-6-(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-4-yl]methyl [(2R)-2-[(4-cyano-3-propan-2-yloxyphenyl)methoxy]henicosyl] hydrogen phosphate

[(3aS,4R,6S,6aS)-6-(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-4-yl]methyl [(2R)-2-[(4-cyano-3-propan-2-yloxyphenyl)methoxy]henicosyl] hydrogen phosphate (PubChem CID 168831345) has the molecular formula C47H71N6O9P and a molecular weight of 895.09 g/mol. Its IUPAC name is [(3aS,4R,6S,6aS)-6-(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-4-yl]methyl [(2R)-2-[(4-cyano-3-propan-2-yloxyphenyl)methoxy]henicosyl] hydrogen phosphate.

Molecular Properties

• Compound Name: [(3aS,4R,6S,6aS)-6-(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-4-yl]methyl [(2R)-2-[(4-cyano-3-propan-2-yloxyphenyl)methoxy]henicosyl] hydrogen phosphate
• PubChem CID: 168831345
• Molecular Formula: C47H71N6O9P
• Molecular Weight: 895.09 g/mol
• Exact Mass: 894.50
• IUPAC Name: [(3aS,4R,6S,6aS)-6-(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-4-yl]methyl [(2R)-2-[(4-cyano-3-propan-2-yloxyphenyl)methoxy]henicosyl] hydrogen phosphate
• SMILES: CCCCCCCCCCCCCCCCCCC[C@H](COP(=O)(O)OC[C@@]1(C#N)O[C@@H](c2ccc3c(N)ncnn23)[C@@H]2OC(C)(C)O[C@@H]21)OCc1ccc(C#N)c(OC(C)C)c1
• InChI: InChI=1S/C47H71N6O9P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-38(56-30-36-24-25-37(29-48)41(28-36)59-35(2)3)31-57-63(54,55)58-33-47(32-49)44-43(60-46(4,5)62-44)42(61-47)39-26-27-40-45(50)51-34-52-53(39)40/h24-28,34-35,38,42-44H,6-23,30-31,33H2,1-5H3,(H,54,55)(H2,50,51,52)/t38-,42+,43+,44+,47-/m1/s1
• InChIKey: HOBJIQMRDDWBLE-ZQEMKTPSSA-N
• XLogP: 10.58
• TPSA: 205.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 30
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	895.09
LogP ≤ 5	10.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,6S,6aS)-6-(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-4-yl]methyl [(2R)-2-[(4-cyano-3-propan-2-yloxyphenyl)methoxy]henicosyl] hydrogen phosphate?

The IUPAC name of [(3aS,4R,6S,6aS)-6-(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-4-yl]methyl [(2R)-2-[(4-cyano-3-propan-2-yloxyphenyl)methoxy]henicosyl] hydrogen phosphate (CID 168831345) is [(3aS,4R,6S,6aS)-6-(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-4-yl]methyl [(2R)-2-[(4-cyano-3-propan-2-yloxyphenyl)methoxy]henicosyl] hydrogen phosphate.

What is the SMILES notation for [(3aS,4R,6S,6aS)-6-(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-4-yl]methyl [(2R)-2-[(4-cyano-3-propan-2-yloxyphenyl)methoxy]henicosyl] hydrogen phosphate?

The canonical SMILES for [(3aS,4R,6S,6aS)-6-(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-4-yl]methyl [(2R)-2-[(4-cyano-3-propan-2-yloxyphenyl)methoxy]henicosyl] hydrogen phosphate is CCCCCCCCCCCCCCCCCCC[C@H](COP(=O)(O)OC[C@@]1(C#N)O[C@@H](c2ccc3c(N)ncnn23)[C@@H]2OC(C)(C)O[C@@H]21)OCc1ccc(C#N)c(OC(C)C)c1.

What is the InChIKey of [(3aS,4R,6S,6aS)-6-(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-4-yl]methyl [(2R)-2-[(4-cyano-3-propan-2-yloxyphenyl)methoxy]henicosyl] hydrogen phosphate?

The InChIKey is HOBJIQMRDDWBLE-ZQEMKTPSSA-N. The full InChI is InChI=1S/C47H71N6O9P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-38(56-30-36-24-25-37(29-48)41(28-36)59-35(2)3)31-57-63(54,55)58-33-47(32-49)44-43(60-46(4,5)62-44)42(61-47)39-26-27-40-45(50)51-34-52-53(39)40/h24-28,34-35,38,42-44H,6-23,30-31,33H2,1-5H3,(H,54,55)(H2,50,51,52)/t38-,42+,43+,44+,47-/m1/s1.

What are the key properties of [(3aS,4R,6S,6aS)-6-(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-4-yl]methyl [(2R)-2-[(4-cyano-3-propan-2-yloxyphenyl)methoxy]henicosyl] hydrogen phosphate?

[(3aS,4R,6S,6aS)-6-(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-4-yl]methyl [(2R)-2-[(4-cyano-3-propan-2-yloxyphenyl)methoxy]henicosyl] hydrogen phosphate has a molecular weight of 895.09 g/mol, XLogP of 10.58, 30 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aS,4R,6S,6aS)-6-(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-4-yl]methyl [(2R)-2-[(4-cyano-3-propan-2-yloxyphenyl)methoxy]henicosyl] hydrogen phosphate is sourced from PubChem (CID 168831345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).