CID 163983433

C92H123F2N27O24P4SSi2 — CID 163983433

IUPAC—
SMILESCC#N.CC[C@H]1O[C@@H](n2nnc3c(NC(=O)c4ccccc4)ncnc32)[C@@H](F)[C@@H]1OP(=S)(OCCC#N)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C.CC[C@H]1O[C@@H](n2nnc3c(NC(=O)c4ccccc4)ncnc32)[C@@H](F)[C@@H]1OP(OCCC#N)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C.O=PO.O=PO.[2H][2H].[3H][3H].c1ccncc1.c1ccncc1
InChIInChI=1S/C40H52FN12O10PSSi.C40H52FN12O10PSi.2C5H5N.C2H3N.2HO2P.2H2/c1-9-23-29(25(41)37(60-23)53-32-26(50-51-53)31(43-19-44-32)46-35(56)22-14-11-10-12-15-22)62-64(65,58-17-13-16-42)59-18-24-30(63-66(7,8)40(4,5)6)28(54)38(61-24)52-20-45-27-33(52)47-39(49-36(27)57)48-34(55)21(2)3;1-9-23-29(25(41)37(60-23)53-32-26(50-51-53)31(43-19-44-32)46-35(56)22-14-11-10-12-15-22)62-64(58-17-13-16-42)59-18-24-30(63-65(7,8)40(4,5)6)28(54)38(61-24)52-20-45-27-33(52)47-39(49-36(27)57)48-34(55)21(2)3;2*1-2-4-6-5-3-1;1-2-3;2*1-3-2;;/h10-12,14-15,19-21,23-25,28-30,37-38,54H,9,13,17-18H2,1-8H3,(H,43,44,46,56)(H2,47,48,49,55,57);10-12,14-15,19-21,23-25,28-30,37-38,54H,9,13,17-18H2,1-8H3,(H,43,44,46,56)(H2,47,48,49,55,57);2*1-5H;1H3;2*(H,1,2);2*1H/t2*23-,24-,25+,28+,29-,30-,37-,38-,64?;;;;;;;/m11......./s1/i;;;;;;;1+2T;1+1D
InChIKeyTUGAELATIWVIQP-NDSJPRTNSA-N
MW2247.32 g/mol
LogP13.66
Rot. Bonds34

About CID 163983433

CID 163983433 (PubChem CID 163983433) has the molecular formula C92H123F2N27O24P4SSi2 and a molecular weight of 2247.32 g/mol.

Molecular Properties

Compound NameCID 163983433
PubChem CID163983433
Molecular FormulaC92H123F2N27O24P4SSi2
Molecular Weight2247.32 g/mol
Exact Mass2245.77
IUPAC Name—
SMILESCC#N.CC[C@H]1O[C@@H](n2nnc3c(NC(=O)c4ccccc4)ncnc32)[C@@H](F)[C@@H]1OP(=S)(OCCC#N)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C.CC[C@H]1O[C@@H](n2nnc3c(NC(=O)c4ccccc4)ncnc32)[C@@H](F)[C@@H]1OP(OCCC#N)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C.O=PO.O=PO.[2H][2H].[3H][3H].c1ccncc1.c1ccncc1
InChIInChI=1S/C40H52FN12O10PSSi.C40H52FN12O10PSi.2C5H5N.C2H3N.2HO2P.2H2/c1-9-23-29(25(41)37(60-23)53-32-26(50-51-53)31(43-19-44-32)46-35(56)22-14-11-10-12-15-22)62-64(65,58-17-13-16-42)59-18-24-30(63-66(7,8)40(4,5)6)28(54)38(61-24)52-20-45-27-33(52)47-39(49-36(27)57)48-34(55)21(2)3;1-9-23-29(25(41)37(60-23)53-32-26(50-51-53)31(43-19-44-32)46-35(56)22-14-11-10-12-15-22)62-64(58-17-13-16-42)59-18-24-30(63-65(7,8)40(4,5)6)28(54)38(61-24)52-20-45-27-33(52)47-39(49-36(27)57)48-34(55)21(2)3;2*1-2-4-6-5-3-1;1-2-3;2*1-3-2;;/h10-12,14-15,19-21,23-25,28-30,37-38,54H,9,13,17-18H2,1-8H3,(H,43,44,46,56)(H2,47,48,49,55,57);10-12,14-15,19-21,23-25,28-30,37-38,54H,9,13,17-18H2,1-8H3,(H,43,44,46,56)(H2,47,48,49,55,57);2*1-5H;1H3;2*(H,1,2);2*1H/t2*23-,24-,25+,28+,29-,30-,37-,38-,64?;;;;;;;/m11......./s1/i;;;;;;;1+2T;1+1D
InChIKeyTUGAELATIWVIQP-NDSJPRTNSA-N
XLogP13.66
TPSA679.49 Ų
H-Bond Donors10
H-Bond Acceptors44
Rotatable Bonds34
Heavy Atoms152
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002247.32
LogP ≤ 513.66
H-Bond Donors ≤ 510
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': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

CID 158211972
CID 158211972
CID 159155424
CID 159155424
[(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
CID 158868819
CID 158868819
[(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
[(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,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
[(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
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,3S,4R,5R)-2-[[[(1R,3R,4S,6R,7R)-6-(6-benzamidopurin-9-yl)-2,2-difluoro-4-(hydroxymethyl)-1-methyl-5-oxaspiro[2.4]heptan-7-yl]oxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-4-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 174022995
[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-2-(7-oxo-6H-imidazo[4,5-d]pyridazin-3-yl)oxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 140856535
[(2R,3R,4S,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl [(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]thiolan-3-yl] hydrogen phosphate
CID 153455360

Frequently Asked Questions

What is the IUPAC name of CID 163983433?
The IUPAC name of CID 163983433 (CID 163983433) is not available.
What is the SMILES notation for CID 163983433?
The canonical SMILES for CID 163983433 is CC#N.CC[C@H]1O[C@@H](n2nnc3c(NC(=O)c4ccccc4)ncnc32)[C@@H](F)[C@@H]1OP(=S)(OCCC#N)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C.CC[C@H]1O[C@@H](n2nnc3c(NC(=O)c4ccccc4)ncnc32)[C@@H](F)[C@@H]1OP(OCCC#N)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C.O=PO.O=PO.[2H][2H].[3H][3H].c1ccncc1.c1ccncc1.
What is the InChIKey of CID 163983433?
The InChIKey is TUGAELATIWVIQP-NDSJPRTNSA-N. The full InChI is InChI=1S/C40H52FN12O10PSSi.C40H52FN12O10PSi.2C5H5N.C2H3N.2HO2P.2H2/c1-9-23-29(25(41)37(60-23)53-32-26(50-51-53)31(43-19-44-32)46-35(56)22-14-11-10-12-15-22)62-64(65,58-17-13-16-42)59-18-24-30(63-66(7,8)40(4,5)6)28(54)38(61-24)52-20-45-27-33(52)47-39(49-36(27)57)48-34(55)21(2)3;1-9-23-29(25(41)37(60-23)53-32-26(50-51-53)31(43-19-44-32)46-35(56)22-14-11-10-12-15-22)62-64(58-17-13-16-42)59-18-24-30(63-65(7,8)40(4,5)6)28(54)38(61-24)52-20-45-27-33(52)47-39(49-36(27)57)48-34(55)21(2)3;2*1-2-4-6-5-3-1;1-2-3;2*1-3-2;;/h10-12,14-15,19-21,23-25,28-30,37-38,54H,9,13,17-18H2,1-8H3,(H,43,44,46,56)(H2,47,48,49,55,57);10-12,14-15,19-21,23-25,28-30,37-38,54H,9,13,17-18H2,1-8H3,(H,43,44,46,56)(H2,47,48,49,55,57);2*1-5H;1H3;2*(H,1,2);2*1H/t2*23-,24-,25+,28+,29-,30-,37-,38-,64?;;;;;;;/m11......./s1/i;;;;;;;1+2T;1+1D.
What are the key properties of CID 163983433?
CID 163983433 has a molecular weight of 2247.32 g/mol, XLogP of 13.66, 34 rotatable bonds, 10 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163983433 is sourced from PubChem (CID 163983433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).