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

C42H66N5O10P — CID 174043563

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

[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methyl [(2R)-2-[(4-cyano-2-methoxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate (PubChem CID 174043563) has the molecular formula C42H66N5O10P and a molecular weight of 831.99 g/mol. Its IUPAC name is [(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methyl [(2R)-2-[(4-cyano-2-methoxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methyl [(2R)-2-[(4-cyano-2-methoxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate
• PubChem CID: 174043563
• Molecular Formula: C42H66N5O10P
• Molecular Weight: 831.99 g/mol
• Exact Mass: 831.45
• IUPAC Name: [(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methyl [(2R)-2-[(4-cyano-2-methoxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate
• SMILES: CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@@]1(C)OC[C@@](O)(c2ccc3c(N)ncnn23)[C@@H]1O)OCc1ccc(C#N)cc1OC
• InChI: InChI=1S/C42H66N5O10P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-53-28-35(54-27-34-21-20-33(26-43)25-37(34)52-3)29-56-58(50,51)57-30-41(2)40(48)42(49,31-55-41)38-23-22-36-39(44)45-32-46-47(36)38/h20-23,25,32,35,40,48-49H,4-19,24,27-31H2,1-3H3,(H,50,51)(H2,44,45,46)/t35-,40-,41-,42-/m1/s1
• InChIKey: OBXHKOATWUACKR-FFGJXYKNSA-N
• XLogP: 7.53
• TPSA: 213.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 30
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	831.99
LogP ≤ 5	7.53
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,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methyl [(2R)-2-[(4-cyano-2-methoxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate?

The IUPAC name of [(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methyl [(2R)-2-[(4-cyano-2-methoxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate (CID 174043563) is [(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methyl [(2R)-2-[(4-cyano-2-methoxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate.

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

The canonical SMILES for [(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methyl [(2R)-2-[(4-cyano-2-methoxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate is CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@@]1(C)OC[C@@](O)(c2ccc3c(N)ncnn23)[C@@H]1O)OCc1ccc(C#N)cc1OC.

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

The InChIKey is OBXHKOATWUACKR-FFGJXYKNSA-N. The full InChI is InChI=1S/C42H66N5O10P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-53-28-35(54-27-34-21-20-33(26-43)25-37(34)52-3)29-56-58(50,51)57-30-41(2)40(48)42(49,31-55-41)38-23-22-36-39(44)45-32-46-47(36)38/h20-23,25,32,35,40,48-49H,4-19,24,27-31H2,1-3H3,(H,50,51)(H2,44,45,46)/t35-,40-,41-,42-/m1/s1.

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

[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methyl [(2R)-2-[(4-cyano-2-methoxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate has a molecular weight of 831.99 g/mol, XLogP of 7.53, 30 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methyl [(2R)-2-[(4-cyano-2-methoxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate is sourced from PubChem (CID 174043563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).