[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl methyl [(1S)-1-pyridin-4-ylpropyl] phosphate

C24H29N6O7P — CID 70928837

About [(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl methyl [(1S)-1-pyridin-4-ylpropyl] phosphate

[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl methyl [(1S)-1-pyridin-4-ylpropyl] phosphate (PubChem CID 70928837) has the molecular formula C24H29N6O7P and a molecular weight of 544.51 g/mol. Its IUPAC name is [(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl methyl [(1S)-1-pyridin-4-ylpropyl] phosphate.

Molecular Properties

• Compound Name: [(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl methyl [(1S)-1-pyridin-4-ylpropyl] phosphate
• PubChem CID: 70928837
• Molecular Formula: C24H29N6O7P
• Molecular Weight: 544.51 g/mol
• Exact Mass: 544.18
• IUPAC Name: [(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl methyl [(1S)-1-pyridin-4-ylpropyl] phosphate
• SMILES: CC[C@H](O[P@](=O)(OC)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@@H]2OC(C)(C)O[C@@H]21)c1ccncc1
• InChI: InChI=1S/C24H29N6O7P/c1-5-17(15-8-10-27-11-9-15)37-38(31,32-4)33-12-18-20-21(36-23(2,3)35-20)24(13-25,34-18)19-7-6-16-22(26)28-14-29-30(16)19/h6-11,14,17-18,20-21H,5,12H2,1-4H3,(H2,26,28,29)/t17-,18+,20+,21+,24-,38+/m0/s1
• InChIKey: VHYIZCBPEFUEIT-QTZNGZLFSA-N
• XLogP: 3.28
• TPSA: 165.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.51
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl methyl [(1S)-1-pyridin-4-ylpropyl] phosphate?

The IUPAC name of [(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl methyl [(1S)-1-pyridin-4-ylpropyl] phosphate (CID 70928837) is [(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl methyl [(1S)-1-pyridin-4-ylpropyl] phosphate.

What is the SMILES notation for [(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl methyl [(1S)-1-pyridin-4-ylpropyl] phosphate?

The canonical SMILES for [(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl methyl [(1S)-1-pyridin-4-ylpropyl] phosphate is CC[C@H](O[P@](=O)(OC)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@@H]2OC(C)(C)O[C@@H]21)c1ccncc1.

What is the InChIKey of [(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl methyl [(1S)-1-pyridin-4-ylpropyl] phosphate?

The InChIKey is VHYIZCBPEFUEIT-QTZNGZLFSA-N. The full InChI is InChI=1S/C24H29N6O7P/c1-5-17(15-8-10-27-11-9-15)37-38(31,32-4)33-12-18-20-21(36-23(2,3)35-20)24(13-25,34-18)19-7-6-16-22(26)28-14-29-30(16)19/h6-11,14,17-18,20-21H,5,12H2,1-4H3,(H2,26,28,29)/t17-,18+,20+,21+,24-,38+/m0/s1.

What are the key properties of [(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl methyl [(1S)-1-pyridin-4-ylpropyl] phosphate?

[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl methyl [(1S)-1-pyridin-4-ylpropyl] phosphate has a molecular weight of 544.51 g/mol, XLogP of 3.28, 9 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl methyl [(1S)-1-pyridin-4-ylpropyl] phosphate is sourced from PubChem (CID 70928837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).