[(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 bis(2-chlorophenyl) phosphate

C27H24Cl2N5O7P — CID 163260087

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 bis(2-chlorophenyl) 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 bis(2-chlorophenyl) phosphate (PubChem CID 163260087) has the molecular formula C27H24Cl2N5O7P and a molecular weight of 632.40 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 bis(2-chlorophenyl) 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 bis(2-chlorophenyl) phosphate
• PubChem CID: 163260087
• Molecular Formula: C27H24Cl2N5O7P
• Molecular Weight: 632.40 g/mol
• Exact Mass: 631.08
• 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 bis(2-chlorophenyl) phosphate
• SMILES: CC1(C)O[C@H]2[C@@H](O1)[C@](C#N)(c1ccc3c(N)ncnn13)O[C@@H]2COP(=O)(Oc1ccccc1Cl)Oc1ccccc1Cl
• InChI: InChI=1S/C27H24Cl2N5O7P/c1-26(2)38-23-21(37-27(14-30,24(23)39-26)22-12-11-18-25(31)32-15-33-34(18)22)13-36-42(35,40-19-9-5-3-7-16(19)28)41-20-10-6-4-8-17(20)29/h3-12,15,21,23-24H,13H2,1-2H3,(H2,31,32,33)/t21-,23-,24-,27+/m1/s1
• InChIKey: YHQYWPFUKQLDSH-GZJGYMOFSA-N
• XLogP: 5.54
• TPSA: 152.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	632.40
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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 bis(2-chlorophenyl) 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 bis(2-chlorophenyl) phosphate (CID 163260087) 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 bis(2-chlorophenyl) 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 bis(2-chlorophenyl) 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 bis(2-chlorophenyl) phosphate is CC1(C)O[C@H]2[C@@H](O1)[C@](C#N)(c1ccc3c(N)ncnn13)O[C@@H]2COP(=O)(Oc1ccccc1Cl)Oc1ccccc1Cl.

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 bis(2-chlorophenyl) phosphate?

The InChIKey is YHQYWPFUKQLDSH-GZJGYMOFSA-N. The full InChI is InChI=1S/C27H24Cl2N5O7P/c1-26(2)38-23-21(37-27(14-30,24(23)39-26)22-12-11-18-25(31)32-15-33-34(18)22)13-36-42(35,40-19-9-5-3-7-16(19)28)41-20-10-6-4-8-17(20)29/h3-12,15,21,23-24H,13H2,1-2H3,(H2,31,32,33)/t21-,23-,24-,27+/m1/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 bis(2-chlorophenyl) 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 bis(2-chlorophenyl) phosphate has a molecular weight of 632.40 g/mol, XLogP of 5.54, 8 rotatable bonds, 1 hydrogen bond donors, and 12 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 bis(2-chlorophenyl) phosphate is sourced from PubChem (CID 163260087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).