N-[9-[(2R,4S,5R)-4-[[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-(2-isocyanoethoxy)phosphinothioyl]oxy-3-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide

C43H49FN11O10PSSi — CID 162474918

IUPACN-[9-[(2R,4S,5R)-4-[[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-(2-isocyanoethoxy)phosphinothioyl]oxy-3-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
SMILES[C-]#[N+]CCOP(=S)(OC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@@H](F)C1O)O[C@@H]1C(O[Si](C)(C)C(C)(C)C)[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)O[C@@H]1CO
InChIInChI=1S/C43H49FN11O10PSSi/c1-43(2,3)68(5,6)65-34-33(27(19-56)62-42(34)55-24-51-31-36(47-22-49-38(31)55)53-40(59)26-15-11-8-12-16-26)64-66(67,60-18-17-45-4)61-20-28-32(57)29(44)41(63-28)54-23-50-30-35(46-21-48-37(30)54)52-39(58)25-13-9-7-10-14-25/h7-16,21-24,27-29,32-34,41-42,56-57H,17-20H2,1-3,5-6H3,(H,46,48,52,58)(H,47,49,53,59)/t27-,28-,29+,32?,33+,34?,41-,42-,66?/m1/s1
InChIKeyBZDVVDMQHVFPHO-IGLISEAUSA-N
MW990.06 g/mol
LogP5.61
Rot. Bonds17

About N-[9-[(2R,4S,5R)-4-[[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-(2-isocyanoethoxy)phosphinothioyl]oxy-3-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide

N-[9-[(2R,4S,5R)-4-[[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-(2-isocyanoethoxy)phosphinothioyl]oxy-3-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide (PubChem CID 162474918) has the molecular formula C43H49FN11O10PSSi and a molecular weight of 990.06 g/mol. Its IUPAC name is N-[9-[(2R,4S,5R)-4-[[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-(2-isocyanoethoxy)phosphinothioyl]oxy-3-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide.

Molecular Properties

Compound NameN-[9-[(2R,4S,5R)-4-[[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-(2-isocyanoethoxy)phosphinothioyl]oxy-3-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
PubChem CID162474918
Molecular FormulaC43H49FN11O10PSSi
Molecular Weight990.06 g/mol
Exact Mass989.29
IUPAC NameN-[9-[(2R,4S,5R)-4-[[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-(2-isocyanoethoxy)phosphinothioyl]oxy-3-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
SMILES[C-]#[N+]CCOP(=S)(OC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@@H](F)C1O)O[C@@H]1C(O[Si](C)(C)C(C)(C)C)[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)O[C@@H]1CO
InChIInChI=1S/C43H49FN11O10PSSi/c1-43(2,3)68(5,6)65-34-33(27(19-56)62-42(34)55-24-51-31-36(47-22-49-38(31)55)53-40(59)26-15-11-8-12-16-26)64-66(67,60-18-17-45-4)61-20-28-32(57)29(44)41(63-28)54-23-50-30-35(46-21-48-37(30)54)52-39(58)25-13-9-7-10-14-25/h7-16,21-24,27-29,32-34,41-42,56-57H,17-20H2,1-3,5-6H3,(H,46,48,52,58)(H,47,49,53,59)/t27-,28-,29+,32?,33+,34?,41-,42-,66?/m1/s1
InChIKeyBZDVVDMQHVFPHO-IGLISEAUSA-N
XLogP5.61
TPSA245.60 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds17
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500990.06
LogP ≤ 55.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze N-[9-[(2R,4S,5R)-4-[[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-(2-isocyanoethoxy)phosphinothioyl]oxy-3-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[9-[(2R,4S,5R)-4-[[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-(2-isocyanoethoxy)phosphinothioyl]oxy-3-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide?
The IUPAC name of N-[9-[(2R,4S,5R)-4-[[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-(2-isocyanoethoxy)phosphinothioyl]oxy-3-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide (CID 162474918) is N-[9-[(2R,4S,5R)-4-[[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-(2-isocyanoethoxy)phosphinothioyl]oxy-3-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide.
What is the SMILES notation for N-[9-[(2R,4S,5R)-4-[[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-(2-isocyanoethoxy)phosphinothioyl]oxy-3-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide?
The canonical SMILES for N-[9-[(2R,4S,5R)-4-[[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-(2-isocyanoethoxy)phosphinothioyl]oxy-3-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide is [C-]#[N+]CCOP(=S)(OC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@@H](F)C1O)O[C@@H]1C(O[Si](C)(C)C(C)(C)C)[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)O[C@@H]1CO.
What is the InChIKey of N-[9-[(2R,4S,5R)-4-[[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-(2-isocyanoethoxy)phosphinothioyl]oxy-3-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide?
The InChIKey is BZDVVDMQHVFPHO-IGLISEAUSA-N. The full InChI is InChI=1S/C43H49FN11O10PSSi/c1-43(2,3)68(5,6)65-34-33(27(19-56)62-42(34)55-24-51-31-36(47-22-49-38(31)55)53-40(59)26-15-11-8-12-16-26)64-66(67,60-18-17-45-4)61-20-28-32(57)29(44)41(63-28)54-23-50-30-35(46-21-48-37(30)54)52-39(58)25-13-9-7-10-14-25/h7-16,21-24,27-29,32-34,41-42,56-57H,17-20H2,1-3,5-6H3,(H,46,48,52,58)(H,47,49,53,59)/t27-,28-,29+,32?,33+,34?,41-,42-,66?/m1/s1.
What are the key properties of N-[9-[(2R,4S,5R)-4-[[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-(2-isocyanoethoxy)phosphinothioyl]oxy-3-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide?
N-[9-[(2R,4S,5R)-4-[[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-(2-isocyanoethoxy)phosphinothioyl]oxy-3-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide has a molecular weight of 990.06 g/mol, XLogP of 5.61, 17 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(2R,4S,5R)-4-[[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-(2-isocyanoethoxy)phosphinothioyl]oxy-3-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide is sourced from PubChem (CID 162474918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).