[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-[(methylideneamino)methyl]oxolan-2-yl]methyl [(2R)-2-[(3-chloro-4-fluorophenyl)methyl-methylamino]-3-octadecoxypropyl] hydrogen phosphate

C42H67ClFN6O8P — CID 167021708

About [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-[(methylideneamino)methyl]oxolan-2-yl]methyl [(2R)-2-[(3-chloro-4-fluorophenyl)methyl-methylamino]-3-octadecoxypropyl] hydrogen phosphate

[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-[(methylideneamino)methyl]oxolan-2-yl]methyl [(2R)-2-[(3-chloro-4-fluorophenyl)methyl-methylamino]-3-octadecoxypropyl] hydrogen phosphate (PubChem CID 167021708) has the molecular formula C42H67ClFN6O8P and a molecular weight of 869.46 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-[(methylideneamino)methyl]oxolan-2-yl]methyl [(2R)-2-[(3-chloro-4-fluorophenyl)methyl-methylamino]-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-[(methylideneamino)methyl]oxolan-2-yl]methyl [(2R)-2-[(3-chloro-4-fluorophenyl)methyl-methylamino]-3-octadecoxypropyl] hydrogen phosphate
• PubChem CID: 167021708
• Molecular Formula: C42H67ClFN6O8P
• Molecular Weight: 869.46 g/mol
• Exact Mass: 868.44
• IUPAC Name: [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-[(methylideneamino)methyl]oxolan-2-yl]methyl [(2R)-2-[(3-chloro-4-fluorophenyl)methyl-methylamino]-3-octadecoxypropyl] hydrogen phosphate
• SMILES: C=NC[C@@]1(c2ccc3c(N)ncnn23)O[C@H](COP(=O)(O)OC[C@@H](COCCCCCCCCCCCCCCCCCC)N(C)Cc2ccc(F)c(Cl)c2)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C42H67ClFN6O8P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-55-27-33(49(3)26-32-20-21-35(44)34(43)25-32)28-56-59(53,54)57-29-37-39(51)40(52)42(58-37,30-46-2)38-23-22-36-41(45)47-31-48-50(36)38/h20-23,25,31,33,37,39-40,51-52H,2,4-19,24,26-30H2,1,3H3,(H,53,54)(H2,45,47,48)/t33-,37-,39-,40-,42+/m1/s1
• InChIKey: PTSLDWSSOATGDS-ALAQOTJRSA-N
• XLogP: 8.03
• TPSA: 186.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 31
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	869.46
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-[(methylideneamino)methyl]oxolan-2-yl]methyl [(2R)-2-[(3-chloro-4-fluorophenyl)methyl-methylamino]-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-[(methylideneamino)methyl]oxolan-2-yl]methyl [(2R)-2-[(3-chloro-4-fluorophenyl)methyl-methylamino]-3-octadecoxypropyl] hydrogen phosphate (CID 167021708) is [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-[(methylideneamino)methyl]oxolan-2-yl]methyl [(2R)-2-[(3-chloro-4-fluorophenyl)methyl-methylamino]-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-[(methylideneamino)methyl]oxolan-2-yl]methyl [(2R)-2-[(3-chloro-4-fluorophenyl)methyl-methylamino]-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-[(methylideneamino)methyl]oxolan-2-yl]methyl [(2R)-2-[(3-chloro-4-fluorophenyl)methyl-methylamino]-3-octadecoxypropyl] hydrogen phosphate is C=NC[C@@]1(c2ccc3c(N)ncnn23)O[C@H](COP(=O)(O)OC[C@@H](COCCCCCCCCCCCCCCCCCC)N(C)Cc2ccc(F)c(Cl)c2)[C@@H](O)[C@H]1O.

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-[(methylideneamino)methyl]oxolan-2-yl]methyl [(2R)-2-[(3-chloro-4-fluorophenyl)methyl-methylamino]-3-octadecoxypropyl] hydrogen phosphate?

The InChIKey is PTSLDWSSOATGDS-ALAQOTJRSA-N. The full InChI is InChI=1S/C42H67ClFN6O8P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-55-27-33(49(3)26-32-20-21-35(44)34(43)25-32)28-56-59(53,54)57-29-37-39(51)40(52)42(58-37,30-46-2)38-23-22-36-41(45)47-31-48-50(36)38/h20-23,25,31,33,37,39-40,51-52H,2,4-19,24,26-30H2,1,3H3,(H,53,54)(H2,45,47,48)/t33-,37-,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-[(methylideneamino)methyl]oxolan-2-yl]methyl [(2R)-2-[(3-chloro-4-fluorophenyl)methyl-methylamino]-3-octadecoxypropyl] hydrogen phosphate?

[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-[(methylideneamino)methyl]oxolan-2-yl]methyl [(2R)-2-[(3-chloro-4-fluorophenyl)methyl-methylamino]-3-octadecoxypropyl] hydrogen phosphate has a molecular weight of 869.46 g/mol, XLogP of 8.03, 31 rotatable bonds, 4 hydrogen bond donors, and 13 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-[(methylideneamino)methyl]oxolan-2-yl]methyl [(2R)-2-[(3-chloro-4-fluorophenyl)methyl-methylamino]-3-octadecoxypropyl] hydrogen phosphate is sourced from PubChem (CID 167021708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).