propan-2-yl 2-[[(2R,3S,4S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-methylphosphoryl]oxyacetate

C18H27N4O7P — CID 174024994

About propan-2-yl 2-[[(2R,3S,4S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-methylphosphoryl]oxyacetate

propan-2-yl 2-[[(2R,3S,4S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-methylphosphoryl]oxyacetate (PubChem CID 174024994) has the molecular formula C18H27N4O7P and a molecular weight of 442.41 g/mol. Its IUPAC name is propan-2-yl 2-[[(2R,3S,4S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-methylphosphoryl]oxyacetate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[(2R,3S,4S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-methylphosphoryl]oxyacetate
• PubChem CID: 174024994
• Molecular Formula: C18H27N4O7P
• Molecular Weight: 442.41 g/mol
• Exact Mass: 442.16
• IUPAC Name: propan-2-yl 2-[[(2R,3S,4S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-methylphosphoryl]oxyacetate
• SMILES: CC(C)OC(=O)CO[P@@](C)(=O)OC[C@H]1O[C@@H](c2ccc3c(N)ncnn23)[C@@H](C)[C@@H]1O
• InChI: InChI=1S/C18H27N4O7P/c1-10(2)28-15(23)8-27-30(4,25)26-7-14-16(24)11(3)17(29-14)12-5-6-13-18(19)20-9-21-22(12)13/h5-6,9-11,14,16-17,24H,7-8H2,1-4H3,(H2,19,20,21)/t11-,14+,16-,17+,30-/m0/s1
• InChIKey: YELZHQPBXRPQOP-VDNZLHBASA-N
• XLogP: 1.56
• TPSA: 147.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.41
LogP ≤ 5	1.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[(2R,3S,4S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-methylphosphoryl]oxyacetate?

The IUPAC name of propan-2-yl 2-[[(2R,3S,4S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-methylphosphoryl]oxyacetate (CID 174024994) is propan-2-yl 2-[[(2R,3S,4S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-methylphosphoryl]oxyacetate.

What is the SMILES notation for propan-2-yl 2-[[(2R,3S,4S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-methylphosphoryl]oxyacetate?

The canonical SMILES for propan-2-yl 2-[[(2R,3S,4S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-methylphosphoryl]oxyacetate is CC(C)OC(=O)CO[P@@](C)(=O)OC[C@H]1O[C@@H](c2ccc3c(N)ncnn23)[C@@H](C)[C@@H]1O.

What is the InChIKey of propan-2-yl 2-[[(2R,3S,4S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-methylphosphoryl]oxyacetate?

The InChIKey is YELZHQPBXRPQOP-VDNZLHBASA-N. The full InChI is InChI=1S/C18H27N4O7P/c1-10(2)28-15(23)8-27-30(4,25)26-7-14-16(24)11(3)17(29-14)12-5-6-13-18(19)20-9-21-22(12)13/h5-6,9-11,14,16-17,24H,7-8H2,1-4H3,(H2,19,20,21)/t11-,14+,16-,17+,30-/m0/s1.

What are the key properties of propan-2-yl 2-[[(2R,3S,4S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-methylphosphoryl]oxyacetate?

propan-2-yl 2-[[(2R,3S,4S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-methylphosphoryl]oxyacetate has a molecular weight of 442.41 g/mol, XLogP of 1.56, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[(2R,3S,4S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-methylphosphoryl]oxyacetate is sourced from PubChem (CID 174024994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).