[(2R,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-[(4-chloro-3-cyano-5-methoxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate

C42H65ClN5O10P — CID 163260061

About [(2R,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-[(4-chloro-3-cyano-5-methoxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate

[(2R,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-[(4-chloro-3-cyano-5-methoxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate (PubChem CID 163260061) has the molecular formula C42H65ClN5O10P and a molecular weight of 866.43 g/mol. Its IUPAC name is [(2R,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-[(4-chloro-3-cyano-5-methoxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,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-[(4-chloro-3-cyano-5-methoxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate
• PubChem CID: 163260061
• Molecular Formula: C42H65ClN5O10P
• Molecular Weight: 866.43 g/mol
• Exact Mass: 865.42
• IUPAC Name: [(2R,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-[(4-chloro-3-cyano-5-methoxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate
• SMILES: CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@H]1O[C@@](C)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)OCc1cc(C#N)c(Cl)c(OC)c1
• InChI: InChI=1S/C42H65ClN5O10P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-54-27-33(55-26-31-23-32(25-44)38(43)35(24-31)53-3)28-56-59(51,52)57-29-36-39(49)40(50)42(2,58-36)37-21-20-34-41(45)46-30-47-48(34)37/h20-21,23-24,30,33,36,39-40,49-50H,4-19,22,26-29H2,1-3H3,(H,51,52)(H2,45,46,47)/t33-,36-,39-,40-,42+/m1/s1
• InChIKey: JSUCBJNKJUDOMI-QGHODOSXSA-N
• XLogP: 8.18
• TPSA: 213.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 30
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	866.43
LogP ≤ 5	8.18
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 [(2R,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-[(4-chloro-3-cyano-5-methoxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate?

The IUPAC name of [(2R,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-[(4-chloro-3-cyano-5-methoxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate (CID 163260061) is [(2R,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-[(4-chloro-3-cyano-5-methoxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate.

What is the SMILES notation for [(2R,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-[(4-chloro-3-cyano-5-methoxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate?

The canonical SMILES for [(2R,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-[(4-chloro-3-cyano-5-methoxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate is CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@H]1O[C@@](C)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)OCc1cc(C#N)c(Cl)c(OC)c1.

What is the InChIKey of [(2R,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-[(4-chloro-3-cyano-5-methoxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate?

The InChIKey is JSUCBJNKJUDOMI-QGHODOSXSA-N. The full InChI is InChI=1S/C42H65ClN5O10P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-54-27-33(55-26-31-23-32(25-44)38(43)35(24-31)53-3)28-56-59(51,52)57-29-36-39(49)40(50)42(2,58-36)37-21-20-34-41(45)46-30-47-48(34)37/h20-21,23-24,30,33,36,39-40,49-50H,4-19,22,26-29H2,1-3H3,(H,51,52)(H2,45,46,47)/t33-,36-,39-,40-,42+/m1/s1.

What are the key properties of [(2R,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-[(4-chloro-3-cyano-5-methoxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate?

[(2R,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-[(4-chloro-3-cyano-5-methoxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate has a molecular weight of 866.43 g/mol, XLogP of 8.18, 30 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,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-[(4-chloro-3-cyano-5-methoxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate is sourced from PubChem (CID 163260061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).