2-amino-9-[(6R,8R,10S,15R,17R,18S)-8-(6-aminopurin-9-yl)-18-[tert-butyl(dimethyl)silyl]oxy-9-fluoro-3,12-dihydroxy-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

C26H37FN10O12P2Si — CID 140829526

About 2-amino-9-[(6R,8R,10S,15R,17R,18S)-8-(6-aminopurin-9-yl)-18-[tert-butyl(dimethyl)silyl]oxy-9-fluoro-3,12-dihydroxy-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-[(6R,8R,10S,15R,17R,18S)-8-(6-aminopurin-9-yl)-18-[tert-butyl(dimethyl)silyl]oxy-9-fluoro-3,12-dihydroxy-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 140829526) has the molecular formula C26H37FN10O12P2Si and a molecular weight of 790.67 g/mol. Its IUPAC name is 2-amino-9-[(6R,8R,10S,15R,17R,18S)-8-(6-aminopurin-9-yl)-18-[tert-butyl(dimethyl)silyl]oxy-9-fluoro-3,12-dihydroxy-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-[(6R,8R,10S,15R,17R,18S)-8-(6-aminopurin-9-yl)-18-[tert-butyl(dimethyl)silyl]oxy-9-fluoro-3,12-dihydroxy-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: 140829526
• Molecular Formula: C26H37FN10O12P2Si
• Molecular Weight: 790.67 g/mol
• Exact Mass: 790.18
• IUPAC Name: 2-amino-9-[(6R,8R,10S,15R,17R,18S)-8-(6-aminopurin-9-yl)-18-[tert-butyl(dimethyl)silyl]oxy-9-fluoro-3,12-dihydroxy-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: CC(C)(C)[Si](C)(C)O[C@@H]1C2OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)C(F)[C@H]3OP(=O)(O)OC[C@H]1O[C@H]2n1cnc2c(=O)[nH]c(N)nc21
• InChI: InChI=1S/C26H37FN10O12P2Si/c1-26(2,3)52(4,5)49-17-12-7-44-50(39,40)47-16-11(45-23(13(16)27)36-9-32-14-19(28)30-8-31-20(14)36)6-43-51(41,42)48-18(17)24(46-12)37-10-33-15-21(37)34-25(29)35-22(15)38/h8-13,16-18,23-24H,6-7H2,1-5H3,(H,39,40)(H,41,42)(H2,28,30,31)(H3,29,34,35,38)/t11-,12-,13?,16+,17+,18?,23-,24-/m1/s1
• InChIKey: BNUHOGOGGGTICQ-USVILSCTSA-N
• XLogP: 1.67
• TPSA: 298.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.67
LogP ≤ 5	1.67
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-[(6R,8R,10S,15R,17R,18S)-8-(6-aminopurin-9-yl)-18-[tert-butyl(dimethyl)silyl]oxy-9-fluoro-3,12-dihydroxy-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-[(6R,8R,10S,15R,17R,18S)-8-(6-aminopurin-9-yl)-18-[tert-butyl(dimethyl)silyl]oxy-9-fluoro-3,12-dihydroxy-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 140829526) is 2-amino-9-[(6R,8R,10S,15R,17R,18S)-8-(6-aminopurin-9-yl)-18-[tert-butyl(dimethyl)silyl]oxy-9-fluoro-3,12-dihydroxy-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-[(6R,8R,10S,15R,17R,18S)-8-(6-aminopurin-9-yl)-18-[tert-butyl(dimethyl)silyl]oxy-9-fluoro-3,12-dihydroxy-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-[(6R,8R,10S,15R,17R,18S)-8-(6-aminopurin-9-yl)-18-[tert-butyl(dimethyl)silyl]oxy-9-fluoro-3,12-dihydroxy-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 CC(C)(C)[Si](C)(C)O[C@@H]1C2OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)C(F)[C@H]3OP(=O)(O)OC[C@H]1O[C@H]2n1cnc2c(=O)[nH]c(N)nc21.

What is the InChIKey of 2-amino-9-[(6R,8R,10S,15R,17R,18S)-8-(6-aminopurin-9-yl)-18-[tert-butyl(dimethyl)silyl]oxy-9-fluoro-3,12-dihydroxy-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 BNUHOGOGGGTICQ-USVILSCTSA-N. The full InChI is InChI=1S/C26H37FN10O12P2Si/c1-26(2,3)52(4,5)49-17-12-7-44-50(39,40)47-16-11(45-23(13(16)27)36-9-32-14-19(28)30-8-31-20(14)36)6-43-51(41,42)48-18(17)24(46-12)37-10-33-15-21(37)34-25(29)35-22(15)38/h8-13,16-18,23-24H,6-7H2,1-5H3,(H,39,40)(H,41,42)(H2,28,30,31)(H3,29,34,35,38)/t11-,12-,13?,16+,17+,18?,23-,24-/m1/s1.

What are the key properties of 2-amino-9-[(6R,8R,10S,15R,17R,18S)-8-(6-aminopurin-9-yl)-18-[tert-butyl(dimethyl)silyl]oxy-9-fluoro-3,12-dihydroxy-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-[(6R,8R,10S,15R,17R,18S)-8-(6-aminopurin-9-yl)-18-[tert-butyl(dimethyl)silyl]oxy-9-fluoro-3,12-dihydroxy-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 790.67 g/mol, XLogP of 1.67, 4 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(6R,8R,10S,15R,17R,18S)-8-(6-aminopurin-9-yl)-18-[tert-butyl(dimethyl)silyl]oxy-9-fluoro-3,12-dihydroxy-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 140829526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).