2-amino-9-[(1R,6R,8S,9S,10S,15R,17R,18R)-8-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3,9,12,18-tetrahydroxy-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

C20H24N10O13P2 — CID 140899401

About 2-amino-9-[(1R,6R,8S,9S,10S,15R,17R,18R)-8-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3,9,12,18-tetrahydroxy-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-[(1R,6R,8S,9S,10S,15R,17R,18R)-8-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3,9,12,18-tetrahydroxy-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 140899401) has the molecular formula C20H24N10O13P2 and a molecular weight of 674.42 g/mol. Its IUPAC name is 2-amino-9-[(1R,6R,8S,9S,10S,15R,17R,18R)-8-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3,9,12,18-tetrahydroxy-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-[(1R,6R,8S,9S,10S,15R,17R,18R)-8-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3,9,12,18-tetrahydroxy-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: 140899401
• Molecular Formula: C20H24N10O13P2
• Molecular Weight: 674.42 g/mol
• Exact Mass: 674.10
• IUPAC Name: 2-amino-9-[(1R,6R,8S,9S,10S,15R,17R,18R)-8-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3,9,12,18-tetrahydroxy-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: Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@@H](O)[C@H](c5cnc6c(N)ncnn56)O[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3O)c(=O)[nH]1
• InChI: InChI=1S/C20H24N10O13P2/c21-15-17-23-1-6(30(17)26-4-24-15)12-11(32)13-8(40-12)3-39-45(36,37)43-14-10(31)7(2-38-44(34,35)42-13)41-19(14)29-5-25-9-16(29)27-20(22)28-18(9)33/h1,4-5,7-8,10-14,19,31-32H,2-3H2,(H,34,35)(H,36,37)(H2,21,24,26)(H3,22,27,28,33)/t7-,8-,10-,11+,12+,13-,14-,19-/m1/s1
• InChIKey: PZYANKZZKZRJQV-ACXMOITBSA-N
• XLogP: -2.50
• TPSA: 329.13 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 2
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	674.42
LogP ≤ 5	-2.50
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(1R,6R,8S,9S,10S,15R,17R,18R)-8-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3,9,12,18-tetrahydroxy-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-[(1R,6R,8S,9S,10S,15R,17R,18R)-8-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3,9,12,18-tetrahydroxy-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 140899401) is 2-amino-9-[(1R,6R,8S,9S,10S,15R,17R,18R)-8-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3,9,12,18-tetrahydroxy-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-[(1R,6R,8S,9S,10S,15R,17R,18R)-8-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3,9,12,18-tetrahydroxy-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-[(1R,6R,8S,9S,10S,15R,17R,18R)-8-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3,9,12,18-tetrahydroxy-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 Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@@H](O)[C@H](c5cnc6c(N)ncnn56)O[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3O)c(=O)[nH]1.

What is the InChIKey of 2-amino-9-[(1R,6R,8S,9S,10S,15R,17R,18R)-8-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3,9,12,18-tetrahydroxy-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 PZYANKZZKZRJQV-ACXMOITBSA-N. The full InChI is InChI=1S/C20H24N10O13P2/c21-15-17-23-1-6(30(17)26-4-24-15)12-11(32)13-8(40-12)3-39-45(36,37)43-14-10(31)7(2-38-44(34,35)42-13)41-19(14)29-5-25-9-16(29)27-20(22)28-18(9)33/h1,4-5,7-8,10-14,19,31-32H,2-3H2,(H,34,35)(H,36,37)(H2,21,24,26)(H3,22,27,28,33)/t7-,8-,10-,11+,12+,13-,14-,19-/m1/s1.

What are the key properties of 2-amino-9-[(1R,6R,8S,9S,10S,15R,17R,18R)-8-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3,9,12,18-tetrahydroxy-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-[(1R,6R,8S,9S,10S,15R,17R,18R)-8-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3,9,12,18-tetrahydroxy-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 674.42 g/mol, XLogP of -2.50, 2 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(1R,6R,8S,9S,10S,15R,17R,18R)-8-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3,9,12,18-tetrahydroxy-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 140899401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).