[(2R,3S,5R,6R,7S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-6,7-dihydroxy-4-oxaspiro[2.4]heptan-2-yl] 3-dodecoxypropyl hydrogen phosphate

C28H44N5O8P — CID 163770411

About [(2R,3S,5R,6R,7S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-6,7-dihydroxy-4-oxaspiro[2.4]heptan-2-yl] 3-dodecoxypropyl hydrogen phosphate

[(2R,3S,5R,6R,7S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-6,7-dihydroxy-4-oxaspiro[2.4]heptan-2-yl] 3-dodecoxypropyl hydrogen phosphate (PubChem CID 163770411) has the molecular formula C28H44N5O8P and a molecular weight of 609.66 g/mol. Its IUPAC name is [(2R,3S,5R,6R,7S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-6,7-dihydroxy-4-oxaspiro[2.4]heptan-2-yl] 3-dodecoxypropyl hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3S,5R,6R,7S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-6,7-dihydroxy-4-oxaspiro[2.4]heptan-2-yl] 3-dodecoxypropyl hydrogen phosphate
• PubChem CID: 163770411
• Molecular Formula: C28H44N5O8P
• Molecular Weight: 609.66 g/mol
• Exact Mass: 609.29
• IUPAC Name: [(2R,3S,5R,6R,7S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-6,7-dihydroxy-4-oxaspiro[2.4]heptan-2-yl] 3-dodecoxypropyl hydrogen phosphate
• SMILES: CCCCCCCCCCCCOCCCOP(=O)(O)O[C@@H]1C[C@@]12O[C@@](C#N)(c1ccc3c(N)ncnn13)[C@H](O)[C@@H]2O
• InChI: InChI=1S/C28H44N5O8P/c1-2-3-4-5-6-7-8-9-10-11-15-38-16-12-17-39-42(36,37)40-23-18-27(23)24(34)25(35)28(19-29,41-27)22-14-13-21-26(30)31-20-32-33(21)22/h13-14,20,23-25,34-35H,2-12,15-18H2,1H3,(H,36,37)(H2,30,31,32)/t23-,24+,25-,27-,28+/m1/s1
• InChIKey: MFXULYNDFJZVCV-OCINJLECSA-N
• XLogP: 3.75
• TPSA: 194.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.66
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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,5R,6R,7S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-6,7-dihydroxy-4-oxaspiro[2.4]heptan-2-yl] 3-dodecoxypropyl hydrogen phosphate?

The IUPAC name of [(2R,3S,5R,6R,7S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-6,7-dihydroxy-4-oxaspiro[2.4]heptan-2-yl] 3-dodecoxypropyl hydrogen phosphate (CID 163770411) is [(2R,3S,5R,6R,7S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-6,7-dihydroxy-4-oxaspiro[2.4]heptan-2-yl] 3-dodecoxypropyl hydrogen phosphate.

What is the SMILES notation for [(2R,3S,5R,6R,7S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-6,7-dihydroxy-4-oxaspiro[2.4]heptan-2-yl] 3-dodecoxypropyl hydrogen phosphate?

The canonical SMILES for [(2R,3S,5R,6R,7S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-6,7-dihydroxy-4-oxaspiro[2.4]heptan-2-yl] 3-dodecoxypropyl hydrogen phosphate is CCCCCCCCCCCCOCCCOP(=O)(O)O[C@@H]1C[C@@]12O[C@@](C#N)(c1ccc3c(N)ncnn13)[C@H](O)[C@@H]2O.

What is the InChIKey of [(2R,3S,5R,6R,7S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-6,7-dihydroxy-4-oxaspiro[2.4]heptan-2-yl] 3-dodecoxypropyl hydrogen phosphate?

The InChIKey is MFXULYNDFJZVCV-OCINJLECSA-N. The full InChI is InChI=1S/C28H44N5O8P/c1-2-3-4-5-6-7-8-9-10-11-15-38-16-12-17-39-42(36,37)40-23-18-27(23)24(34)25(35)28(19-29,41-27)22-14-13-21-26(30)31-20-32-33(21)22/h13-14,20,23-25,34-35H,2-12,15-18H2,1H3,(H,36,37)(H2,30,31,32)/t23-,24+,25-,27-,28+/m1/s1.

What are the key properties of [(2R,3S,5R,6R,7S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-6,7-dihydroxy-4-oxaspiro[2.4]heptan-2-yl] 3-dodecoxypropyl hydrogen phosphate?

[(2R,3S,5R,6R,7S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-6,7-dihydroxy-4-oxaspiro[2.4]heptan-2-yl] 3-dodecoxypropyl hydrogen phosphate has a molecular weight of 609.66 g/mol, XLogP of 3.75, 19 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R,6R,7S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-6,7-dihydroxy-4-oxaspiro[2.4]heptan-2-yl] 3-dodecoxypropyl hydrogen phosphate is sourced from PubChem (CID 163770411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).