2-amino-9-[(1R,6R,8R,9R,14S,16R,18R)-16-(6-aminopurin-9-yl)-18-[tert-butyl(dimethyl)silyl]oxy-3,11-dihydroxy-3,11-dioxo-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-1H-purin-6-one

C26H38N10O12P2Si — CID 140895711

About 2-amino-9-[(1R,6R,8R,9R,14S,16R,18R)-16-(6-aminopurin-9-yl)-18-[tert-butyl(dimethyl)silyl]oxy-3,11-dihydroxy-3,11-dioxo-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-1H-purin-6-one

2-amino-9-[(1R,6R,8R,9R,14S,16R,18R)-16-(6-aminopurin-9-yl)-18-[tert-butyl(dimethyl)silyl]oxy-3,11-dihydroxy-3,11-dioxo-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-1H-purin-6-one (PubChem CID 140895711) has the molecular formula C26H38N10O12P2Si and a molecular weight of 772.68 g/mol. Its IUPAC name is 2-amino-9-[(1R,6R,8R,9R,14S,16R,18R)-16-(6-aminopurin-9-yl)-18-[tert-butyl(dimethyl)silyl]oxy-3,11-dihydroxy-3,11-dioxo-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[(1R,6R,8R,9R,14S,16R,18R)-16-(6-aminopurin-9-yl)-18-[tert-butyl(dimethyl)silyl]oxy-3,11-dihydroxy-3,11-dioxo-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-1H-purin-6-one
• PubChem CID: 140895711
• Molecular Formula: C26H38N10O12P2Si
• Molecular Weight: 772.68 g/mol
• Exact Mass: 772.19
• IUPAC Name: 2-amino-9-[(1R,6R,8R,9R,14S,16R,18R)-16-(6-aminopurin-9-yl)-18-[tert-butyl(dimethyl)silyl]oxy-3,11-dihydroxy-3,11-dioxo-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-1H-purin-6-one
• SMILES: CC(C)(C)[Si](C)(C)O[C@H]1[C@H]2OP(=O)(O)OC[C@@H]3C[C@@H](OP(=O)(O)OC[C@H]1O[C@H]2n1cnc2c(=O)[nH]c(N)nc21)[C@H](n1cnc2c(N)ncnc21)O3
• InChI: InChI=1S/C26H38N10O12P2Si/c1-26(2,3)51(4,5)48-17-14-8-43-49(38,39)46-13-6-12(44-23(13)35-10-31-15-19(27)29-9-30-20(15)35)7-42-50(40,41)47-18(17)24(45-14)36-11-32-16-21(36)33-25(28)34-22(16)37/h9-14,17-18,23-24H,6-8H2,1-5H3,(H,38,39)(H,40,41)(H2,27,29,30)(H3,28,33,34,37)/t12-,13+,14+,17+,18+,23+,24+/m0/s1
• InChIKey: CKWXFPFAVDUMBO-PGCQQUNESA-N
• XLogP: 1.72
• TPSA: 298.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.68
LogP ≤ 5	1.72
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(1R,6R,8R,9R,14S,16R,18R)-16-(6-aminopurin-9-yl)-18-[tert-butyl(dimethyl)silyl]oxy-3,11-dihydroxy-3,11-dioxo-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[(1R,6R,8R,9R,14S,16R,18R)-16-(6-aminopurin-9-yl)-18-[tert-butyl(dimethyl)silyl]oxy-3,11-dihydroxy-3,11-dioxo-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-1H-purin-6-one (CID 140895711) is 2-amino-9-[(1R,6R,8R,9R,14S,16R,18R)-16-(6-aminopurin-9-yl)-18-[tert-butyl(dimethyl)silyl]oxy-3,11-dihydroxy-3,11-dioxo-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-1H-purin-6-one.

What is the SMILES notation for 2-amino-9-[(1R,6R,8R,9R,14S,16R,18R)-16-(6-aminopurin-9-yl)-18-[tert-butyl(dimethyl)silyl]oxy-3,11-dihydroxy-3,11-dioxo-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-1H-purin-6-one?

The canonical SMILES for 2-amino-9-[(1R,6R,8R,9R,14S,16R,18R)-16-(6-aminopurin-9-yl)-18-[tert-butyl(dimethyl)silyl]oxy-3,11-dihydroxy-3,11-dioxo-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-1H-purin-6-one is CC(C)(C)[Si](C)(C)O[C@H]1[C@H]2OP(=O)(O)OC[C@@H]3C[C@@H](OP(=O)(O)OC[C@H]1O[C@H]2n1cnc2c(=O)[nH]c(N)nc21)[C@H](n1cnc2c(N)ncnc21)O3.

What is the InChIKey of 2-amino-9-[(1R,6R,8R,9R,14S,16R,18R)-16-(6-aminopurin-9-yl)-18-[tert-butyl(dimethyl)silyl]oxy-3,11-dihydroxy-3,11-dioxo-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-1H-purin-6-one?

The InChIKey is CKWXFPFAVDUMBO-PGCQQUNESA-N. The full InChI is InChI=1S/C26H38N10O12P2Si/c1-26(2,3)51(4,5)48-17-14-8-43-49(38,39)46-13-6-12(44-23(13)35-10-31-15-19(27)29-9-30-20(15)35)7-42-50(40,41)47-18(17)24(45-14)36-11-32-16-21(36)33-25(28)34-22(16)37/h9-14,17-18,23-24H,6-8H2,1-5H3,(H,38,39)(H,40,41)(H2,27,29,30)(H3,28,33,34,37)/t12-,13+,14+,17+,18+,23+,24+/m0/s1.

What are the key properties of 2-amino-9-[(1R,6R,8R,9R,14S,16R,18R)-16-(6-aminopurin-9-yl)-18-[tert-butyl(dimethyl)silyl]oxy-3,11-dihydroxy-3,11-dioxo-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-1H-purin-6-one?

2-amino-9-[(1R,6R,8R,9R,14S,16R,18R)-16-(6-aminopurin-9-yl)-18-[tert-butyl(dimethyl)silyl]oxy-3,11-dihydroxy-3,11-dioxo-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-1H-purin-6-one has a molecular weight of 772.68 g/mol, XLogP of 1.72, 4 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(1R,6R,8R,9R,14S,16R,18R)-16-(6-aminopurin-9-yl)-18-[tert-butyl(dimethyl)silyl]oxy-3,11-dihydroxy-3,11-dioxo-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-1H-purin-6-one is sourced from PubChem (CID 140895711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).