[(1S)-1-[(2S,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]ethyl] [(2R)-2-[(5-chloro-3-pyridinyl)methoxy]henicosyl] hydrogen phosphate

C40H65ClN5O8P — CID 174083375

About [(1S)-1-[(2S,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]ethyl] [(2R)-2-[(5-chloro-3-pyridinyl)methoxy]henicosyl] hydrogen phosphate

[(1S)-1-[(2S,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]ethyl] [(2R)-2-[(5-chloro-3-pyridinyl)methoxy]henicosyl] hydrogen phosphate (PubChem CID 174083375) has the molecular formula C40H65ClN5O8P and a molecular weight of 810.41 g/mol. Its IUPAC name is [(1S)-1-[(2S,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]ethyl] [(2R)-2-[(5-chloro-3-pyridinyl)methoxy]henicosyl] hydrogen phosphate.

Molecular Properties

• Compound Name: [(1S)-1-[(2S,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]ethyl] [(2R)-2-[(5-chloro-3-pyridinyl)methoxy]henicosyl] hydrogen phosphate
• PubChem CID: 174083375
• Molecular Formula: C40H65ClN5O8P
• Molecular Weight: 810.41 g/mol
• Exact Mass: 809.43
• IUPAC Name: [(1S)-1-[(2S,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]ethyl] [(2R)-2-[(5-chloro-3-pyridinyl)methoxy]henicosyl] hydrogen phosphate
• SMILES: CCCCCCCCCCCCCCCCCCC[C@H](COP(=O)(O)O[C@@H](C)[C@@]1(C)O[C@@H](c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)OCc1cncc(Cl)c1
• InChI: InChI=1S/C40H65ClN5O8P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-33(51-27-31-24-32(41)26-43-25-31)28-52-55(49,50)54-30(2)40(3)38(48)36(47)37(53-40)34-22-23-35-39(42)44-29-45-46(34)35/h22-26,29-30,33,36-38,47-48H,4-21,27-28H2,1-3H3,(H,49,50)(H2,42,44,45)/t30-,33+,36-,37-,38-,40+/m0/s1
• InChIKey: FBQTUOGGQNIZPV-JQIMAPDISA-N
• XLogP: 9.06
• TPSA: 183.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 28
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	810.41
LogP ≤ 5	9.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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 [(1S)-1-[(2S,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]ethyl] [(2R)-2-[(5-chloro-3-pyridinyl)methoxy]henicosyl] hydrogen phosphate?

The IUPAC name of [(1S)-1-[(2S,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]ethyl] [(2R)-2-[(5-chloro-3-pyridinyl)methoxy]henicosyl] hydrogen phosphate (CID 174083375) is [(1S)-1-[(2S,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]ethyl] [(2R)-2-[(5-chloro-3-pyridinyl)methoxy]henicosyl] hydrogen phosphate.

What is the SMILES notation for [(1S)-1-[(2S,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]ethyl] [(2R)-2-[(5-chloro-3-pyridinyl)methoxy]henicosyl] hydrogen phosphate?

The canonical SMILES for [(1S)-1-[(2S,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]ethyl] [(2R)-2-[(5-chloro-3-pyridinyl)methoxy]henicosyl] hydrogen phosphate is CCCCCCCCCCCCCCCCCCC[C@H](COP(=O)(O)O[C@@H](C)[C@@]1(C)O[C@@H](c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)OCc1cncc(Cl)c1.

What is the InChIKey of [(1S)-1-[(2S,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]ethyl] [(2R)-2-[(5-chloro-3-pyridinyl)methoxy]henicosyl] hydrogen phosphate?

The InChIKey is FBQTUOGGQNIZPV-JQIMAPDISA-N. The full InChI is InChI=1S/C40H65ClN5O8P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-33(51-27-31-24-32(41)26-43-25-31)28-52-55(49,50)54-30(2)40(3)38(48)36(47)37(53-40)34-22-23-35-39(42)44-29-45-46(34)35/h22-26,29-30,33,36-38,47-48H,4-21,27-28H2,1-3H3,(H,49,50)(H2,42,44,45)/t30-,33+,36-,37-,38-,40+/m0/s1.

What are the key properties of [(1S)-1-[(2S,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]ethyl] [(2R)-2-[(5-chloro-3-pyridinyl)methoxy]henicosyl] hydrogen phosphate?

[(1S)-1-[(2S,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]ethyl] [(2R)-2-[(5-chloro-3-pyridinyl)methoxy]henicosyl] hydrogen phosphate has a molecular weight of 810.41 g/mol, XLogP of 9.06, 28 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-[(2S,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]ethyl] [(2R)-2-[(5-chloro-3-pyridinyl)methoxy]henicosyl] hydrogen phosphate is sourced from PubChem (CID 174083375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).