CID 158868819

C94H132F4N30O18P2S4Si2 — CID 158868819

IUPAC—
SMILESCC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)[C@H](O)[C@@H]1F.CC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)[C@H](OP(=S)(OCCC#N)OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@H](F)[C@@H]2O[Si](CC)(CC)CC)[C@@H]1F.CC[Si](CC)(CC)O[C@H]1[C@@H](F)[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)O[C@@H]1COP(OCCC#N)N(C(C)C)C(C)C.CN(C)C=Nc1nc(=S)ss1.[2H][2H].[3H][3H].c1nn[nH]n1
InChIInChI=1S/C41H52F2N11O9PSSi.C32H47FN7O5PSi.C15H20FN5O4.C5H7N3S3.CH2N4.2H2/c1-7-25-27(42)32(40(60-25)54-22-48-30-35(54)50-41(52-38(30)57)51-36(55)23(5)6)62-64(65,58-18-14-17-44)59-19-26-31(63-66(8-2,9-3)10-4)28(43)39(61-26)53-21-47-29-33(45-20-46-34(29)53)49-37(56)24-15-12-11-13-16-24;1-8-47(9-2,10-3)45-28-25(19-43-46(42-18-14-17-34)40(22(4)5)23(6)7)44-32(26(28)33)39-21-37-27-29(35-20-36-30(27)39)38-31(41)24-15-12-11-13-16-24;1-4-7-8(16)10(22)14(25-7)21-5-17-9-11(21)18-15(20-13(9)24)19-12(23)6(2)3;1-8(2)3-6-4-7-5(9)11-10-4;1-2-4-5-3-1;;/h11-13,15-16,20-23,25-28,31-32,39-40H,7-10,14,18-19H2,1-6H3,(H,45,46,49,56)(H2,50,51,52,55,57);11-13,15-16,20-23,25-26,28,32H,8-10,14,18-19H2,1-7H3,(H,35,36,38,41);5-8,10,14,22H,4H2,1-3H3,(H2,18,19,20,23,24);3H,1-2H3;1H,(H,2,3,4,5);2*1H/t25-,26-,27-,28-,31-,32-,39-,40-,64?;25-,26-,28-,32-,46?;7-,8-,10-,14-;;;;/m111..../s1/i;;;;;1+2T;1+1D
InChIKeyJBOUZQPUTFUKMS-AIPFJECWSA-N
MW2298.69 g/mol
LogP16.20
Rot. Bonds43

About CID 158868819

CID 158868819 (PubChem CID 158868819) has the molecular formula C94H132F4N30O18P2S4Si2 and a molecular weight of 2298.69 g/mol.

Molecular Properties

Compound NameCID 158868819
PubChem CID158868819
Molecular FormulaC94H132F4N30O18P2S4Si2
Molecular Weight2298.69 g/mol
Exact Mass2296.85
IUPAC Name—
SMILESCC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)[C@H](O)[C@@H]1F.CC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)[C@H](OP(=S)(OCCC#N)OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@H](F)[C@@H]2O[Si](CC)(CC)CC)[C@@H]1F.CC[Si](CC)(CC)O[C@H]1[C@@H](F)[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)O[C@@H]1COP(OCCC#N)N(C(C)C)C(C)C.CN(C)C=Nc1nc(=S)ss1.[2H][2H].[3H][3H].c1nn[nH]n1
InChIInChI=1S/C41H52F2N11O9PSSi.C32H47FN7O5PSi.C15H20FN5O4.C5H7N3S3.CH2N4.2H2/c1-7-25-27(42)32(40(60-25)54-22-48-30-35(54)50-41(52-38(30)57)51-36(55)23(5)6)62-64(65,58-18-14-17-44)59-19-26-31(63-66(8-2,9-3)10-4)28(43)39(61-26)53-21-47-29-33(45-20-46-34(29)53)49-37(56)24-15-12-11-13-16-24;1-8-47(9-2,10-3)45-28-25(19-43-46(42-18-14-17-34)40(22(4)5)23(6)7)44-32(26(28)33)39-21-37-27-29(35-20-36-30(27)39)38-31(41)24-15-12-11-13-16-24;1-4-7-8(16)10(22)14(25-7)21-5-17-9-11(21)18-15(20-13(9)24)19-12(23)6(2)3;1-8(2)3-6-4-7-5(9)11-10-4;1-2-4-5-3-1;;/h11-13,15-16,20-23,25-28,31-32,39-40H,7-10,14,18-19H2,1-6H3,(H,45,46,49,56)(H2,50,51,52,55,57);11-13,15-16,20-23,25-26,28,32H,8-10,14,18-19H2,1-7H3,(H,35,36,38,41);5-8,10,14,22H,4H2,1-3H3,(H2,18,19,20,23,24);3H,1-2H3;1H,(H,2,3,4,5);2*1H/t25-,26-,27-,28-,31-,32-,39-,40-,64?;25-,26-,28-,32-,46?;7-,8-,10-,14-;;;;/m111..../s1/i;;;;;1+2T;1+1D
InChIKeyJBOUZQPUTFUKMS-AIPFJECWSA-N
XLogP16.20
TPSA586.27 Ų
H-Bond Donors8
H-Bond Acceptors44
Rotatable Bonds43
Heavy Atoms154
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002298.69
LogP ≤ 516.20
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1044

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

CID 163983433
CID 163983433
CID 158211972
CID 158211972
CID 159155424
CID 159155424
[(3R,4R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] [(3R,4R)-3-[2-cyanoethoxy(prop-2-enoxy)phosphoryl]oxy-4-fluoro-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 3-cyanopropyl phosphate
CID 154622090
[(3R,4R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] [(3R,4R)-3-[2-cyanoethoxy(hydroxy)phosphoryl]oxy-4-fluoro-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 3-cyanopropyl phosphate
CID 154622092
N-[9-[(2R,4R,5R)-4-[2-cyanoethoxy-[[(2S,4S,5R)-4-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methoxy]phosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 162704106
[(2R,3R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]thiolan-3-yl]oxy-hydroxyphosphanyl]oxymethyl]-4-fluorooxolan-3-yl] benzoate
CID 158154229
N-[9-[(2R,3S,5R)-5-[[[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 162474866
N-[9-[(2R,4S,5R)-4-[2-cyanoethoxy-[[(2S,4R,5R)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-4-phosphorosooxyoxolan-2-yl]methoxy]phosphinothioyl]oxy-5-(sulfanyloxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 153455329
[(2R,4S,5R)-5-[[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] hydrogen carbonate
CID 157217520
N-[9-[(2R,3R,4R,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-ethyl-4-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 157285423
dichloro-[(2,4-dichlorophenyl)methylsulfanyl]-sulfanylidene-λ5-phosphane;N-[9-[(2R,3S,4R,5R)-5-[[(2,4-dichlorophenyl)methylsulfanyl-[(2R,3S,4R,5R)-5-ethyl-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3S,4S,5R)-5-ethyl-4-fluoro-3-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide;3-hydroxy-1,2,3-benzotriazin-4-one
CID 161079215

Frequently Asked Questions

What is the IUPAC name of CID 158868819?
The IUPAC name of CID 158868819 (CID 158868819) is not available.
What is the SMILES notation for CID 158868819?
The canonical SMILES for CID 158868819 is CC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)[C@H](O)[C@@H]1F.CC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)[C@H](OP(=S)(OCCC#N)OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@H](F)[C@@H]2O[Si](CC)(CC)CC)[C@@H]1F.CC[Si](CC)(CC)O[C@H]1[C@@H](F)[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)O[C@@H]1COP(OCCC#N)N(C(C)C)C(C)C.CN(C)C=Nc1nc(=S)ss1.[2H][2H].[3H][3H].c1nn[nH]n1.
What is the InChIKey of CID 158868819?
The InChIKey is JBOUZQPUTFUKMS-AIPFJECWSA-N. The full InChI is InChI=1S/C41H52F2N11O9PSSi.C32H47FN7O5PSi.C15H20FN5O4.C5H7N3S3.CH2N4.2H2/c1-7-25-27(42)32(40(60-25)54-22-48-30-35(54)50-41(52-38(30)57)51-36(55)23(5)6)62-64(65,58-18-14-17-44)59-19-26-31(63-66(8-2,9-3)10-4)28(43)39(61-26)53-21-47-29-33(45-20-46-34(29)53)49-37(56)24-15-12-11-13-16-24;1-8-47(9-2,10-3)45-28-25(19-43-46(42-18-14-17-34)40(22(4)5)23(6)7)44-32(26(28)33)39-21-37-27-29(35-20-36-30(27)39)38-31(41)24-15-12-11-13-16-24;1-4-7-8(16)10(22)14(25-7)21-5-17-9-11(21)18-15(20-13(9)24)19-12(23)6(2)3;1-8(2)3-6-4-7-5(9)11-10-4;1-2-4-5-3-1;;/h11-13,15-16,20-23,25-28,31-32,39-40H,7-10,14,18-19H2,1-6H3,(H,45,46,49,56)(H2,50,51,52,55,57);11-13,15-16,20-23,25-26,28,32H,8-10,14,18-19H2,1-7H3,(H,35,36,38,41);5-8,10,14,22H,4H2,1-3H3,(H2,18,19,20,23,24);3H,1-2H3;1H,(H,2,3,4,5);2*1H/t25-,26-,27-,28-,31-,32-,39-,40-,64?;25-,26-,28-,32-,46?;7-,8-,10-,14-;;;;/m111..../s1/i;;;;;1+2T;1+1D.
What are the key properties of CID 158868819?
CID 158868819 has a molecular weight of 2298.69 g/mol, XLogP of 16.20, 43 rotatable bonds, 8 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158868819 is sourced from PubChem (CID 158868819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).