[(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 [(2S)-2-[(4-cyano-3,5-dimethoxyphenyl)methoxymethyl]-3-octadecoxypropyl] hydrogen phosphate

C45H71N6O11P — CID 163260018

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 [(2S)-2-[(4-cyano-3,5-dimethoxyphenyl)methoxymethyl]-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 [(2S)-2-[(4-cyano-3,5-dimethoxyphenyl)methoxymethyl]-3-octadecoxypropyl] hydrogen phosphate (PubChem CID 163260018) has the molecular formula C45H71N6O11P and a molecular weight of 903.07 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 [(2S)-2-[(4-cyano-3,5-dimethoxyphenyl)methoxymethyl]-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 [(2S)-2-[(4-cyano-3,5-dimethoxyphenyl)methoxymethyl]-3-octadecoxypropyl] hydrogen phosphate
• PubChem CID: 163260018
• Molecular Formula: C45H71N6O11P
• Molecular Weight: 903.07 g/mol
• Exact Mass: 902.49
• 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 [(2S)-2-[(4-cyano-3,5-dimethoxyphenyl)methoxymethyl]-3-octadecoxypropyl] hydrogen phosphate
• SMILES: C=NC[C@@]1(c2ccc3c(N)ncnn23)O[C@H](COP(=O)(O)OC[C@@H](COCCCCCCCCCCCCCCCCCC)COCc2cc(OC)c(C#N)c(OC)c2)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C45H71N6O11P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-58-28-35(29-59-27-34-24-38(56-3)36(26-46)39(25-34)57-4)30-60-63(54,55)61-31-40-42(52)43(53)45(62-40,32-48-2)41-22-21-37-44(47)49-33-50-51(37)41/h21-22,24-25,33,35,40,42-43,52-53H,2,5-20,23,27-32H2,1,3-4H3,(H,54,55)(H2,47,49,50)/t35-,40+,42+,43+,45-/m0/s1
• InChIKey: CFMBYFABGKDIED-HQEKVUIXSA-N
• XLogP: 7.46
• TPSA: 234.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 34
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	903.07
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

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 [(2S)-2-[(4-cyano-3,5-dimethoxyphenyl)methoxymethyl]-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 [(2S)-2-[(4-cyano-3,5-dimethoxyphenyl)methoxymethyl]-3-octadecoxypropyl] hydrogen phosphate (CID 163260018) 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 [(2S)-2-[(4-cyano-3,5-dimethoxyphenyl)methoxymethyl]-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 [(2S)-2-[(4-cyano-3,5-dimethoxyphenyl)methoxymethyl]-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 [(2S)-2-[(4-cyano-3,5-dimethoxyphenyl)methoxymethyl]-3-octadecoxypropyl] hydrogen phosphate is C=NC[C@@]1(c2ccc3c(N)ncnn23)O[C@H](COP(=O)(O)OC[C@@H](COCCCCCCCCCCCCCCCCCC)COCc2cc(OC)c(C#N)c(OC)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 [(2S)-2-[(4-cyano-3,5-dimethoxyphenyl)methoxymethyl]-3-octadecoxypropyl] hydrogen phosphate?

The InChIKey is CFMBYFABGKDIED-HQEKVUIXSA-N. The full InChI is InChI=1S/C45H71N6O11P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-58-28-35(29-59-27-34-24-38(56-3)36(26-46)39(25-34)57-4)30-60-63(54,55)61-31-40-42(52)43(53)45(62-40,32-48-2)41-22-21-37-44(47)49-33-50-51(37)41/h21-22,24-25,33,35,40,42-43,52-53H,2,5-20,23,27-32H2,1,3-4H3,(H,54,55)(H2,47,49,50)/t35-,40+,42+,43+,45-/m0/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 [(2S)-2-[(4-cyano-3,5-dimethoxyphenyl)methoxymethyl]-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 [(2S)-2-[(4-cyano-3,5-dimethoxyphenyl)methoxymethyl]-3-octadecoxypropyl] hydrogen phosphate has a molecular weight of 903.07 g/mol, XLogP of 7.46, 34 rotatable bonds, 4 hydrogen bond donors, and 16 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 [(2S)-2-[(4-cyano-3,5-dimethoxyphenyl)methoxymethyl]-3-octadecoxypropyl] hydrogen phosphate is sourced from PubChem (CID 163260018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).