1-[(1R,6R,8R,9R,10S,15R,17R,18R)-8-(6-aminopurin-9-yl)-9-azido-18-[tert-butyl(dimethyl)silyl]oxy-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-5H-imidazo[2,1-b]purin-4-one

C28H37N13O12P2Si — CID 154620826

About 1-[(1R,6R,8R,9R,10S,15R,17R,18R)-8-(6-aminopurin-9-yl)-9-azido-18-[tert-butyl(dimethyl)silyl]oxy-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-5H-imidazo[2,1-b]purin-4-one

1-[(1R,6R,8R,9R,10S,15R,17R,18R)-8-(6-aminopurin-9-yl)-9-azido-18-[tert-butyl(dimethyl)silyl]oxy-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-5H-imidazo[2,1-b]purin-4-one (PubChem CID 154620826) has the molecular formula C28H37N13O12P2Si and a molecular weight of 837.72 g/mol. Its IUPAC name is 1-[(1R,6R,8R,9R,10S,15R,17R,18R)-8-(6-aminopurin-9-yl)-9-azido-18-[tert-butyl(dimethyl)silyl]oxy-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-5H-imidazo[2,1-b]purin-4-one.

Molecular Properties

• Compound Name: 1-[(1R,6R,8R,9R,10S,15R,17R,18R)-8-(6-aminopurin-9-yl)-9-azido-18-[tert-butyl(dimethyl)silyl]oxy-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-5H-imidazo[2,1-b]purin-4-one
• PubChem CID: 154620826
• Molecular Formula: C28H37N13O12P2Si
• Molecular Weight: 837.72 g/mol
• Exact Mass: 837.19
• IUPAC Name: 1-[(1R,6R,8R,9R,10S,15R,17R,18R)-8-(6-aminopurin-9-yl)-9-azido-18-[tert-butyl(dimethyl)silyl]oxy-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-5H-imidazo[2,1-b]purin-4-one
• SMILES: CC(C)(C)[Si](C)(C)O[C@H]1[C@H]2OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](N=[N+]=[N-])[C@@H]3OP(=O)(O)OC[C@H]1O[C@H]2n1cnc2c(=O)[nH]c3nccn3c21
• InChI: InChI=1S/C28H37N13O12P2Si/c1-28(2,3)56(4,5)53-19-14-9-48-54(43,44)51-18-13(49-25(15(18)37-38-30)40-11-34-16-21(29)32-10-33-22(16)40)8-47-55(45,46)52-20(19)26(50-14)41-12-35-17-23(42)36-27-31-6-7-39(27)24(17)41/h6-7,10-15,18-20,25-26H,8-9H2,1-5H3,(H,43,44)(H,45,46)(H2,29,32,33)(H,31,36,42)/t13-,14-,15-,18-,19-,20-,25-,26-/m1/s1
• InChIKey: ATQZFBSBAHHWRZ-CDWFGRLNSA-N
• XLogP: 2.68
• TPSA: 325.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 5
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	837.72
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,6R,8R,9R,10S,15R,17R,18R)-8-(6-aminopurin-9-yl)-9-azido-18-[tert-butyl(dimethyl)silyl]oxy-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-5H-imidazo[2,1-b]purin-4-one?

The IUPAC name of 1-[(1R,6R,8R,9R,10S,15R,17R,18R)-8-(6-aminopurin-9-yl)-9-azido-18-[tert-butyl(dimethyl)silyl]oxy-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-5H-imidazo[2,1-b]purin-4-one (CID 154620826) is 1-[(1R,6R,8R,9R,10S,15R,17R,18R)-8-(6-aminopurin-9-yl)-9-azido-18-[tert-butyl(dimethyl)silyl]oxy-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-5H-imidazo[2,1-b]purin-4-one.

What is the SMILES notation for 1-[(1R,6R,8R,9R,10S,15R,17R,18R)-8-(6-aminopurin-9-yl)-9-azido-18-[tert-butyl(dimethyl)silyl]oxy-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-5H-imidazo[2,1-b]purin-4-one?

The canonical SMILES for 1-[(1R,6R,8R,9R,10S,15R,17R,18R)-8-(6-aminopurin-9-yl)-9-azido-18-[tert-butyl(dimethyl)silyl]oxy-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-5H-imidazo[2,1-b]purin-4-one is CC(C)(C)[Si](C)(C)O[C@H]1[C@H]2OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](N=[N+]=[N-])[C@@H]3OP(=O)(O)OC[C@H]1O[C@H]2n1cnc2c(=O)[nH]c3nccn3c21.

What is the InChIKey of 1-[(1R,6R,8R,9R,10S,15R,17R,18R)-8-(6-aminopurin-9-yl)-9-azido-18-[tert-butyl(dimethyl)silyl]oxy-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-5H-imidazo[2,1-b]purin-4-one?

The InChIKey is ATQZFBSBAHHWRZ-CDWFGRLNSA-N. The full InChI is InChI=1S/C28H37N13O12P2Si/c1-28(2,3)56(4,5)53-19-14-9-48-54(43,44)51-18-13(49-25(15(18)37-38-30)40-11-34-16-21(29)32-10-33-22(16)40)8-47-55(45,46)52-20(19)26(50-14)41-12-35-17-23(42)36-27-31-6-7-39(27)24(17)41/h6-7,10-15,18-20,25-26H,8-9H2,1-5H3,(H,43,44)(H,45,46)(H2,29,32,33)(H,31,36,42)/t13-,14-,15-,18-,19-,20-,25-,26-/m1/s1.

What are the key properties of 1-[(1R,6R,8R,9R,10S,15R,17R,18R)-8-(6-aminopurin-9-yl)-9-azido-18-[tert-butyl(dimethyl)silyl]oxy-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-5H-imidazo[2,1-b]purin-4-one?

1-[(1R,6R,8R,9R,10S,15R,17R,18R)-8-(6-aminopurin-9-yl)-9-azido-18-[tert-butyl(dimethyl)silyl]oxy-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-5H-imidazo[2,1-b]purin-4-one has a molecular weight of 837.72 g/mol, XLogP of 2.68, 5 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R,6R,8R,9R,10S,15R,17R,18R)-8-(6-aminopurin-9-yl)-9-azido-18-[tert-butyl(dimethyl)silyl]oxy-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-5H-imidazo[2,1-b]purin-4-one is sourced from PubChem (CID 154620826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).