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

C40H63N6O9P — CID 170243263

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

[(3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl [(2R)-2-[(5-cyano-3-pyridinyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate (PubChem CID 170243263) has the molecular formula C40H63N6O9P and a molecular weight of 802.95 g/mol. Its IUPAC name is [(3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl [(2R)-2-[(5-cyano-3-pyridinyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate.

Molecular Properties

• Compound Name: [(3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl [(2R)-2-[(5-cyano-3-pyridinyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate
• PubChem CID: 170243263
• Molecular Formula: C40H63N6O9P
• Molecular Weight: 802.95 g/mol
• Exact Mass: 802.44
• IUPAC Name: [(3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl [(2R)-2-[(5-cyano-3-pyridinyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate
• SMILES: CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCC1O[C@@](C)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)OCc1cncc(C#N)c1
• InChI: InChI=1S/C40H63N6O9P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-51-27-33(52-26-32-22-31(23-41)24-43-25-32)28-53-56(49,50)54-29-35-37(47)38(48)40(2,55-35)36-20-19-34-39(42)44-30-45-46(34)36/h19-20,22,24-25,30,33,35,37-38,47-48H,3-18,21,26-29H2,1-2H3,(H,49,50)(H2,42,44,45)/t33-,35?,37-,38-,40+/m1/s1
• InChIKey: HJPVVICKBUILRF-LHVURDDRSA-N
• XLogP: 6.91
• TPSA: 216.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 29
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	802.95
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	4
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 [(3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl [(2R)-2-[(5-cyano-3-pyridinyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate?

The IUPAC name of [(3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl [(2R)-2-[(5-cyano-3-pyridinyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate (CID 170243263) is [(3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl [(2R)-2-[(5-cyano-3-pyridinyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate.

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

The canonical SMILES for [(3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl [(2R)-2-[(5-cyano-3-pyridinyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate is CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCC1O[C@@](C)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)OCc1cncc(C#N)c1.

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

The InChIKey is HJPVVICKBUILRF-LHVURDDRSA-N. The full InChI is InChI=1S/C40H63N6O9P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-51-27-33(52-26-32-22-31(23-41)24-43-25-32)28-53-56(49,50)54-29-35-37(47)38(48)40(2,55-35)36-20-19-34-39(42)44-30-45-46(34)36/h19-20,22,24-25,30,33,35,37-38,47-48H,3-18,21,26-29H2,1-2H3,(H,49,50)(H2,42,44,45)/t33-,35?,37-,38-,40+/m1/s1.

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

[(3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl [(2R)-2-[(5-cyano-3-pyridinyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate has a molecular weight of 802.95 g/mol, XLogP of 6.91, 29 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl [(2R)-2-[(5-cyano-3-pyridinyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate is sourced from PubChem (CID 170243263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).