[(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-cyano-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [2-[(5-cyano-2-pyridinyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate

C40H58N7O9P — CID 174043548

About [(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-cyano-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [2-[(5-cyano-2-pyridinyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate

[(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-cyano-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [2-[(5-cyano-2-pyridinyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate (PubChem CID 174043548) has the molecular formula C40H58N7O9P and a molecular weight of 811.92 g/mol. Its IUPAC name is [(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-cyano-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [2-[(5-cyano-2-pyridinyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate.

Molecular Properties

• Compound Name: [(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-cyano-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [2-[(5-cyano-2-pyridinyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate
• PubChem CID: 174043548
• Molecular Formula: C40H58N7O9P
• Molecular Weight: 811.92 g/mol
• Exact Mass: 811.40
• IUPAC Name: [(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-cyano-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [2-[(5-cyano-2-pyridinyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate
• SMILES: CCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OC1[C@@]2(C#N)O[C@@H](c3ccc4c(N)ncnn34)[C@H](O)[C@@]12O)OCc1ccc(C#N)cn1
• InChI: InChI=1S/C40H58N7O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-52-26-32(53-25-31-19-18-30(23-41)24-44-31)27-54-57(50,51)56-38-39(28-42)40(38,49)36(48)35(55-39)33-20-21-34-37(43)45-29-46-47(33)34/h18-21,24,29,32,35-36,38,48-49H,2-17,22,25-27H2,1H3,(H,50,51)(H2,43,45,46)/t32?,35-,36-,38?,39+,40+/m0/s1
• InChIKey: OUSVGSUVYNUJJH-WVSBVPFASA-N
• XLogP: 6.38
• TPSA: 240.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 28
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	811.92
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

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 [(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-cyano-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [2-[(5-cyano-2-pyridinyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate?

The IUPAC name of [(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-cyano-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [2-[(5-cyano-2-pyridinyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate (CID 174043548) is [(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-cyano-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [2-[(5-cyano-2-pyridinyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate.

What is the SMILES notation for [(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-cyano-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [2-[(5-cyano-2-pyridinyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate?

The canonical SMILES for [(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-cyano-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [2-[(5-cyano-2-pyridinyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate is CCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OC1[C@@]2(C#N)O[C@@H](c3ccc4c(N)ncnn34)[C@H](O)[C@@]12O)OCc1ccc(C#N)cn1.

What is the InChIKey of [(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-cyano-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [2-[(5-cyano-2-pyridinyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate?

The InChIKey is OUSVGSUVYNUJJH-WVSBVPFASA-N. The full InChI is InChI=1S/C40H58N7O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-52-26-32(53-25-31-19-18-30(23-41)24-44-31)27-54-57(50,51)56-38-39(28-42)40(38,49)36(48)35(55-39)33-20-21-34-37(43)45-29-46-47(33)34/h18-21,24,29,32,35-36,38,48-49H,2-17,22,25-27H2,1H3,(H,50,51)(H2,43,45,46)/t32?,35-,36-,38?,39+,40+/m0/s1.

What are the key properties of [(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-cyano-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [2-[(5-cyano-2-pyridinyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate?

[(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-cyano-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [2-[(5-cyano-2-pyridinyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate has a molecular weight of 811.92 g/mol, XLogP of 6.38, 28 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-cyano-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [2-[(5-cyano-2-pyridinyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate is sourced from PubChem (CID 174043548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).