N-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-benzamidopurin-9-yl)-18-[tert-butyl(dimethyl)silyl]oxy-3-(2-cyanoethoxy)-9-fluoro-12-hydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-yl]benzamide

C43H48FN11O11P2S2Si — CID 140800800

IUPACN-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-benzamidopurin-9-yl)-18-[tert-butyl(dimethyl)silyl]oxy-3-(2-cyanoethoxy)-9-fluoro-12-hydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-yl]benzamide
SMILESCC(C)(C)[Si](C)(C)O[C@H]1[C@H]2OP(=S)(OCCC#N)OC[C@H]3O[C@@H](n4cnc5c(NC(=O)c6ccccc6)ncnc54)[C@H](F)[C@@H]3OP(O)(=S)OC[C@H]1O[C@H]2n1cnc2c(NC(=O)c3ccccc3)ncnc21
InChIInChI=1S/C43H48FN11O11P2S2Si/c1-43(2,3)71(4,5)66-33-28-19-60-67(58,69)64-32-27(62-41(29(32)44)54-23-50-30-35(46-21-48-37(30)54)52-39(56)25-13-8-6-9-14-25)20-61-68(70,59-18-12-17-45)65-34(33)42(63-28)55-24-51-31-36(47-22-49-38(31)55)53-40(57)26-15-10-7-11-16-26/h6-11,13-16,21-24,27-29,32-34,41-42H,12,18-20H2,1-5H3,(H,58,69)(H,46,48,52,56)(H,47,49,53,57)/t27-,28-,29-,32-,33-,34-,41-,42-,67?,68?/m1/s1
InChIKeyCMMBSSHDTFEDIZ-RVTVOTNGSA-N
MW1068.09 g/mol
LogP6.88
Rot. Bonds11

About N-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-benzamidopurin-9-yl)-18-[tert-butyl(dimethyl)silyl]oxy-3-(2-cyanoethoxy)-9-fluoro-12-hydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-yl]benzamide

N-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-benzamidopurin-9-yl)-18-[tert-butyl(dimethyl)silyl]oxy-3-(2-cyanoethoxy)-9-fluoro-12-hydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-yl]benzamide (PubChem CID 140800800) has the molecular formula C43H48FN11O11P2S2Si and a molecular weight of 1068.09 g/mol. Its IUPAC name is N-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-benzamidopurin-9-yl)-18-[tert-butyl(dimethyl)silyl]oxy-3-(2-cyanoethoxy)-9-fluoro-12-hydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-yl]benzamide.

Molecular Properties

Compound NameN-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-benzamidopurin-9-yl)-18-[tert-butyl(dimethyl)silyl]oxy-3-(2-cyanoethoxy)-9-fluoro-12-hydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-yl]benzamide
PubChem CID140800800
Molecular FormulaC43H48FN11O11P2S2Si
Molecular Weight1068.09 g/mol
Exact Mass1067.22
IUPAC NameN-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-benzamidopurin-9-yl)-18-[tert-butyl(dimethyl)silyl]oxy-3-(2-cyanoethoxy)-9-fluoro-12-hydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-yl]benzamide
SMILESCC(C)(C)[Si](C)(C)O[C@H]1[C@H]2OP(=S)(OCCC#N)OC[C@H]3O[C@@H](n4cnc5c(NC(=O)c6ccccc6)ncnc54)[C@H](F)[C@@H]3OP(O)(=S)OC[C@H]1O[C@H]2n1cnc2c(NC(=O)c3ccccc3)ncnc21
InChIInChI=1S/C43H48FN11O11P2S2Si/c1-43(2,3)71(4,5)66-33-28-19-60-67(58,69)64-32-27(62-41(29(32)44)54-23-50-30-35(46-21-48-37(30)54)52-39(56)25-13-8-6-9-14-25)20-61-68(70,59-18-12-17-45)65-34(33)42(63-28)55-24-51-31-36(47-22-49-38(31)55)53-40(57)26-15-10-7-11-16-26/h6-11,13-16,21-24,27-29,32-34,41-42H,12,18-20H2,1-5H3,(H,58,69)(H,46,48,52,56)(H,47,49,53,57)/t27-,28-,29-,32-,33-,34-,41-,42-,67?,68?/m1/s1
InChIKeyCMMBSSHDTFEDIZ-RVTVOTNGSA-N
XLogP6.88
TPSA263.26 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds11
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001068.09
LogP ≤ 56.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze N-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-benzamidopurin-9-yl)-18-[tert-butyl(dimethyl)silyl]oxy-3-(2-cyanoethoxy)-9-fluoro-12-hydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-yl]benzamide with MolForge

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CID 56838084

Frequently Asked Questions

What is the IUPAC name of N-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-benzamidopurin-9-yl)-18-[tert-butyl(dimethyl)silyl]oxy-3-(2-cyanoethoxy)-9-fluoro-12-hydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-yl]benzamide?
The IUPAC name of N-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-benzamidopurin-9-yl)-18-[tert-butyl(dimethyl)silyl]oxy-3-(2-cyanoethoxy)-9-fluoro-12-hydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-yl]benzamide (CID 140800800) is N-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-benzamidopurin-9-yl)-18-[tert-butyl(dimethyl)silyl]oxy-3-(2-cyanoethoxy)-9-fluoro-12-hydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-yl]benzamide.
What is the SMILES notation for N-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-benzamidopurin-9-yl)-18-[tert-butyl(dimethyl)silyl]oxy-3-(2-cyanoethoxy)-9-fluoro-12-hydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-yl]benzamide?
The canonical SMILES for N-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-benzamidopurin-9-yl)-18-[tert-butyl(dimethyl)silyl]oxy-3-(2-cyanoethoxy)-9-fluoro-12-hydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-yl]benzamide is CC(C)(C)[Si](C)(C)O[C@H]1[C@H]2OP(=S)(OCCC#N)OC[C@H]3O[C@@H](n4cnc5c(NC(=O)c6ccccc6)ncnc54)[C@H](F)[C@@H]3OP(O)(=S)OC[C@H]1O[C@H]2n1cnc2c(NC(=O)c3ccccc3)ncnc21.
What is the InChIKey of N-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-benzamidopurin-9-yl)-18-[tert-butyl(dimethyl)silyl]oxy-3-(2-cyanoethoxy)-9-fluoro-12-hydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-yl]benzamide?
The InChIKey is CMMBSSHDTFEDIZ-RVTVOTNGSA-N. The full InChI is InChI=1S/C43H48FN11O11P2S2Si/c1-43(2,3)71(4,5)66-33-28-19-60-67(58,69)64-32-27(62-41(29(32)44)54-23-50-30-35(46-21-48-37(30)54)52-39(56)25-13-8-6-9-14-25)20-61-68(70,59-18-12-17-45)65-34(33)42(63-28)55-24-51-31-36(47-22-49-38(31)55)53-40(57)26-15-10-7-11-16-26/h6-11,13-16,21-24,27-29,32-34,41-42H,12,18-20H2,1-5H3,(H,58,69)(H,46,48,52,56)(H,47,49,53,57)/t27-,28-,29-,32-,33-,34-,41-,42-,67?,68?/m1/s1.
What are the key properties of N-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-benzamidopurin-9-yl)-18-[tert-butyl(dimethyl)silyl]oxy-3-(2-cyanoethoxy)-9-fluoro-12-hydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-yl]benzamide?
N-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-benzamidopurin-9-yl)-18-[tert-butyl(dimethyl)silyl]oxy-3-(2-cyanoethoxy)-9-fluoro-12-hydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-yl]benzamide has a molecular weight of 1068.09 g/mol, XLogP of 6.88, 11 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-benzamidopurin-9-yl)-18-[tert-butyl(dimethyl)silyl]oxy-3-(2-cyanoethoxy)-9-fluoro-12-hydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-yl]benzamide is sourced from PubChem (CID 140800800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).