[(2R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-[(methylideneamino)methyl]oxolan-2-yl]methyl [(2R)-3-hydroxy-2-(pyridin-3-ylmethoxy)propyl] hydrogen phosphate

C22H29N6O9P — CID 174116991

About [(2R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-[(methylideneamino)methyl]oxolan-2-yl]methyl [(2R)-3-hydroxy-2-(pyridin-3-ylmethoxy)propyl] hydrogen phosphate

[(2R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-[(methylideneamino)methyl]oxolan-2-yl]methyl [(2R)-3-hydroxy-2-(pyridin-3-ylmethoxy)propyl] hydrogen phosphate (PubChem CID 174116991) has the molecular formula C22H29N6O9P and a molecular weight of 552.48 g/mol. Its IUPAC name is [(2R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-[(methylideneamino)methyl]oxolan-2-yl]methyl [(2R)-3-hydroxy-2-(pyridin-3-ylmethoxy)propyl] hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-[(methylideneamino)methyl]oxolan-2-yl]methyl [(2R)-3-hydroxy-2-(pyridin-3-ylmethoxy)propyl] hydrogen phosphate
• PubChem CID: 174116991
• Molecular Formula: C22H29N6O9P
• Molecular Weight: 552.48 g/mol
• Exact Mass: 552.17
• IUPAC Name: [(2R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-[(methylideneamino)methyl]oxolan-2-yl]methyl [(2R)-3-hydroxy-2-(pyridin-3-ylmethoxy)propyl] hydrogen phosphate
• SMILES: C=NC[C@@]1(c2ccc3c(N)ncnn23)O[C@H](COP(=O)(O)OC[C@@H](CO)OCc2cccnc2)C(O)C1O
• InChI: InChI=1S/C22H29N6O9P/c1-24-12-22(18-5-4-16-21(23)26-13-27-28(16)18)20(31)19(30)17(37-22)11-36-38(32,33)35-10-15(8-29)34-9-14-3-2-6-25-7-14/h2-7,13,15,17,19-20,29-31H,1,8-12H2,(H,32,33)(H2,23,26,27)/t15-,17-,19?,20?,22+/m1/s1
• InChIKey: MXFXSHMMLDBJPK-LYAULNLVSA-N
• XLogP: -0.57
• TPSA: 216.37 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.48
LogP ≤ 5	-0.57
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-[(methylideneamino)methyl]oxolan-2-yl]methyl [(2R)-3-hydroxy-2-(pyridin-3-ylmethoxy)propyl] hydrogen phosphate?

The IUPAC name of [(2R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-[(methylideneamino)methyl]oxolan-2-yl]methyl [(2R)-3-hydroxy-2-(pyridin-3-ylmethoxy)propyl] hydrogen phosphate (CID 174116991) is [(2R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-[(methylideneamino)methyl]oxolan-2-yl]methyl [(2R)-3-hydroxy-2-(pyridin-3-ylmethoxy)propyl] hydrogen phosphate.

What is the SMILES notation for [(2R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-[(methylideneamino)methyl]oxolan-2-yl]methyl [(2R)-3-hydroxy-2-(pyridin-3-ylmethoxy)propyl] hydrogen phosphate?

The canonical SMILES for [(2R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-[(methylideneamino)methyl]oxolan-2-yl]methyl [(2R)-3-hydroxy-2-(pyridin-3-ylmethoxy)propyl] hydrogen phosphate is C=NC[C@@]1(c2ccc3c(N)ncnn23)O[C@H](COP(=O)(O)OC[C@@H](CO)OCc2cccnc2)C(O)C1O.

What is the InChIKey of [(2R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-[(methylideneamino)methyl]oxolan-2-yl]methyl [(2R)-3-hydroxy-2-(pyridin-3-ylmethoxy)propyl] hydrogen phosphate?

The InChIKey is MXFXSHMMLDBJPK-LYAULNLVSA-N. The full InChI is InChI=1S/C22H29N6O9P/c1-24-12-22(18-5-4-16-21(23)26-13-27-28(16)18)20(31)19(30)17(37-22)11-36-38(32,33)35-10-15(8-29)34-9-14-3-2-6-25-7-14/h2-7,13,15,17,19-20,29-31H,1,8-12H2,(H,32,33)(H2,23,26,27)/t15-,17-,19?,20?,22+/m1/s1.

What are the key properties of [(2R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-[(methylideneamino)methyl]oxolan-2-yl]methyl [(2R)-3-hydroxy-2-(pyridin-3-ylmethoxy)propyl] hydrogen phosphate?

[(2R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-[(methylideneamino)methyl]oxolan-2-yl]methyl [(2R)-3-hydroxy-2-(pyridin-3-ylmethoxy)propyl] hydrogen phosphate has a molecular weight of 552.48 g/mol, XLogP of -0.57, 13 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-[(methylideneamino)methyl]oxolan-2-yl]methyl [(2R)-3-hydroxy-2-(pyridin-3-ylmethoxy)propyl] hydrogen phosphate is sourced from PubChem (CID 174116991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).