2-amino-9-[8-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-aminooxy-9-fluoro-12-hydroxy-18-methoxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one

C21H26FN11O12P2 — CID 148880524

About 2-amino-9-[8-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-aminooxy-9-fluoro-12-hydroxy-18-methoxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one

2-amino-9-[8-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-aminooxy-9-fluoro-12-hydroxy-18-methoxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one (PubChem CID 148880524) has the molecular formula C21H26FN11O12P2 and a molecular weight of 705.45 g/mol. Its IUPAC name is 2-amino-9-[8-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-aminooxy-9-fluoro-12-hydroxy-18-methoxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[8-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-aminooxy-9-fluoro-12-hydroxy-18-methoxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
• PubChem CID: 148880524
• Molecular Formula: C21H26FN11O12P2
• Molecular Weight: 705.45 g/mol
• Exact Mass: 705.12
• IUPAC Name: 2-amino-9-[8-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-aminooxy-9-fluoro-12-hydroxy-18-methoxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
• SMILES: COC1C2COP(=O)(O)OC3C(COP(=O)(ON)OC1C(n1cnc4c(=O)[nH]c(N)nc41)O2)OC(c1cnc2c(N)ncnn12)C3F
• InChI: InChI=1S/C21H26FN11O12P2/c1-38-14-9-3-39-46(35,36)43-13-8(41-12(10(13)22)7-2-26-18-16(23)27-5-29-33(7)18)4-40-47(37,45-25)44-15(14)20(42-9)32-6-28-11-17(32)30-21(24)31-19(11)34/h2,5-6,8-10,12-15,20H,3-4,25H2,1H3,(H,35,36)(H2,23,27,29)(H3,24,30,31,34)
• InChIKey: JONIUGDKSLWAIR-UHFFFAOYSA-N
• XLogP: -0.97
• TPSA: 312.92 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.45
LogP ≤ 5	-0.97
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[8-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-aminooxy-9-fluoro-12-hydroxy-18-methoxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[8-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-aminooxy-9-fluoro-12-hydroxy-18-methoxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one (CID 148880524) is 2-amino-9-[8-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-aminooxy-9-fluoro-12-hydroxy-18-methoxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one.

What is the SMILES notation for 2-amino-9-[8-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-aminooxy-9-fluoro-12-hydroxy-18-methoxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one?

The canonical SMILES for 2-amino-9-[8-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-aminooxy-9-fluoro-12-hydroxy-18-methoxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one is COC1C2COP(=O)(O)OC3C(COP(=O)(ON)OC1C(n1cnc4c(=O)[nH]c(N)nc41)O2)OC(c1cnc2c(N)ncnn12)C3F.

What is the InChIKey of 2-amino-9-[8-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-aminooxy-9-fluoro-12-hydroxy-18-methoxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one?

The InChIKey is JONIUGDKSLWAIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN11O12P2/c1-38-14-9-3-39-46(35,36)43-13-8(41-12(10(13)22)7-2-26-18-16(23)27-5-29-33(7)18)4-40-47(37,45-25)44-15(14)20(42-9)32-6-28-11-17(32)30-21(24)31-19(11)34/h2,5-6,8-10,12-15,20H,3-4,25H2,1H3,(H,35,36)(H2,23,27,29)(H3,24,30,31,34).

What are the key properties of 2-amino-9-[8-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-aminooxy-9-fluoro-12-hydroxy-18-methoxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one?

2-amino-9-[8-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-aminooxy-9-fluoro-12-hydroxy-18-methoxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one has a molecular weight of 705.45 g/mol, XLogP of -0.97, 4 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[8-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-aminooxy-9-fluoro-12-hydroxy-18-methoxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one is sourced from PubChem (CID 148880524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).