2-methyl-9-[3,9,12,18-tetrahydroxy-8-[4-(methylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-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

C22H27N9O13P2 — CID 158393496

About 2-methyl-9-[3,9,12,18-tetrahydroxy-8-[4-(methylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-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-methyl-9-[3,9,12,18-tetrahydroxy-8-[4-(methylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-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 158393496) has the molecular formula C22H27N9O13P2 and a molecular weight of 687.46 g/mol. Its IUPAC name is 2-methyl-9-[3,9,12,18-tetrahydroxy-8-[4-(methylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-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-methyl-9-[3,9,12,18-tetrahydroxy-8-[4-(methylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-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: 158393496
• Molecular Formula: C22H27N9O13P2
• Molecular Weight: 687.46 g/mol
• Exact Mass: 687.12
• IUPAC Name: 2-methyl-9-[3,9,12,18-tetrahydroxy-8-[4-(methylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-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: CNc1ncnn2c(C3OC4COP(=O)(O)OC5C(O)C(COP(=O)(O)OC4C3O)OC5n3cnc4c(=O)[nH]c(C)nc43)cnc12
• InChI: InChI=1S/C22H27N9O13P2/c1-8-28-19-12(21(34)29-8)26-7-30(19)22-17-13(32)10(42-22)4-39-45(35,36)43-16-11(5-40-46(37,38)44-17)41-15(14(16)33)9-3-24-20-18(23-2)25-6-27-31(9)20/h3,6-7,10-11,13-17,22,32-33H,4-5H2,1-2H3,(H,35,36)(H,37,38)(H,23,25,27)(H,28,29,34)
• InChIKey: ZKAHOUBLPOLVOB-UHFFFAOYSA-N
• XLogP: -1.32
• TPSA: 289.12 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	687.46
LogP ≤ 5	-1.32
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-9-[3,9,12,18-tetrahydroxy-8-[4-(methylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-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-methyl-9-[3,9,12,18-tetrahydroxy-8-[4-(methylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-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 158393496) is 2-methyl-9-[3,9,12,18-tetrahydroxy-8-[4-(methylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-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-methyl-9-[3,9,12,18-tetrahydroxy-8-[4-(methylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-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-methyl-9-[3,9,12,18-tetrahydroxy-8-[4-(methylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-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 CNc1ncnn2c(C3OC4COP(=O)(O)OC5C(O)C(COP(=O)(O)OC4C3O)OC5n3cnc4c(=O)[nH]c(C)nc43)cnc12.

What is the InChIKey of 2-methyl-9-[3,9,12,18-tetrahydroxy-8-[4-(methylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-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 ZKAHOUBLPOLVOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N9O13P2/c1-8-28-19-12(21(34)29-8)26-7-30(19)22-17-13(32)10(42-22)4-39-45(35,36)43-16-11(5-40-46(37,38)44-17)41-15(14(16)33)9-3-24-20-18(23-2)25-6-27-31(9)20/h3,6-7,10-11,13-17,22,32-33H,4-5H2,1-2H3,(H,35,36)(H,37,38)(H,23,25,27)(H,28,29,34).

What are the key properties of 2-methyl-9-[3,9,12,18-tetrahydroxy-8-[4-(methylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-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-methyl-9-[3,9,12,18-tetrahydroxy-8-[4-(methylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-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 687.46 g/mol, XLogP of -1.32, 3 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-9-[3,9,12,18-tetrahydroxy-8-[4-(methylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-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 158393496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).