[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-yl] [(1S,2R,3S,4R,5S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-[tert-butyl(dimethyl)silyl]oxy-4-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-1-bicyclo[3.1.0]hexanyl]methyl 2-isocyanoethyl phosphate

C84H89FN11O15PSi — CID 174139943

IUPAC[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-yl] [(1S,2R,3S,4R,5S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-[tert-butyl(dimethyl)silyl]oxy-4-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-1-bicyclo[3.1.0]hexanyl]methyl 2-isocyanoethyl phosphate
SMILES[C-]#[N+]CCOP(=O)(OC[C@]12C[C@@H]1[C@@H](n1cnc3c(=O)[nH]c(NC(=O)C(C)C)nc31)[C@H](OC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1)[C@@H]2O[Si](C)(C)C(C)(C)C)O[C@H]1[C@@H](F)[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)O[C@@H]1COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1
InChIInChI=1S/C84H89FN11O15PSi/c1-52(2)76(97)93-80-92-75-68(78(99)94-80)90-50-95(75)69-64-46-82(64,72(111-113(11,12)81(3,4)5)71(69)109-84(55-26-20-15-21-27-55,58-32-40-62(103-9)41-33-58)59-34-42-63(104-10)43-35-59)48-107-112(100,106-45-44-86-6)110-70-65(108-79(66(70)85)96-51-89-67-73(87-49-88-74(67)96)91-77(98)53-22-16-13-17-23-53)47-105-83(54-24-18-14-19-25-54,56-28-36-60(101-7)37-29-56)57-30-38-61(102-8)39-31-57/h13-43,49-52,64-66,69-72,79H,44-48H2,1-5,7-12H3,(H,87,88,91,98)(H2,92,93,94,97,99)/t64-,65-,66-,69-,70-,71+,72+,79-,82-,112?/m1/s1
InChIKeyHKYUCMWNDLDUPO-BQFUIFGPSA-N
MW1570.76 g/mol
LogP14.86
Rot. Bonds31

About [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-yl] [(1S,2R,3S,4R,5S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-[tert-butyl(dimethyl)silyl]oxy-4-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-1-bicyclo[3.1.0]hexanyl]methyl 2-isocyanoethyl phosphate

[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-yl] [(1S,2R,3S,4R,5S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-[tert-butyl(dimethyl)silyl]oxy-4-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-1-bicyclo[3.1.0]hexanyl]methyl 2-isocyanoethyl phosphate (PubChem CID 174139943) has the molecular formula C84H89FN11O15PSi and a molecular weight of 1570.76 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-yl] [(1S,2R,3S,4R,5S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-[tert-butyl(dimethyl)silyl]oxy-4-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-1-bicyclo[3.1.0]hexanyl]methyl 2-isocyanoethyl phosphate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-yl] [(1S,2R,3S,4R,5S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-[tert-butyl(dimethyl)silyl]oxy-4-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-1-bicyclo[3.1.0]hexanyl]methyl 2-isocyanoethyl phosphate
PubChem CID174139943
Molecular FormulaC84H89FN11O15PSi
Molecular Weight1570.76 g/mol
Exact Mass1569.60
IUPAC Name[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-yl] [(1S,2R,3S,4R,5S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-[tert-butyl(dimethyl)silyl]oxy-4-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-1-bicyclo[3.1.0]hexanyl]methyl 2-isocyanoethyl phosphate
SMILES[C-]#[N+]CCOP(=O)(OC[C@]12C[C@@H]1[C@@H](n1cnc3c(=O)[nH]c(NC(=O)C(C)C)nc31)[C@H](OC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1)[C@@H]2O[Si](C)(C)C(C)(C)C)O[C@H]1[C@@H](F)[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)O[C@@H]1COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1
InChIInChI=1S/C84H89FN11O15PSi/c1-52(2)76(97)93-80-92-75-68(78(99)94-80)90-50-95(75)69-64-46-82(64,72(111-113(11,12)81(3,4)5)71(69)109-84(55-26-20-15-21-27-55,58-32-40-62(103-9)41-33-58)59-34-42-63(104-10)43-35-59)48-107-112(100,106-45-44-86-6)110-70-65(108-79(66(70)85)96-51-89-67-73(87-49-88-74(67)96)91-77(98)53-22-16-13-17-23-53)47-105-83(54-24-18-14-19-25-54,56-28-36-60(101-7)37-29-56)57-30-38-61(102-8)39-31-57/h13-43,49-52,64-66,69-72,79H,44-48H2,1-5,7-12H3,(H,87,88,91,98)(H2,92,93,94,97,99)/t64-,65-,66-,69-,70-,71+,72+,79-,82-,112?/m1/s1
InChIKeyHKYUCMWNDLDUPO-BQFUIFGPSA-N
XLogP14.86
TPSA288.33 Ų
H-Bond Donors3
H-Bond Acceptors22
Rotatable Bonds31
Heavy Atoms113
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001570.76
LogP ≤ 514.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1022

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'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-yl] [(1S,2R,3S,4R,5S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-[tert-butyl(dimethyl)silyl]oxy-4-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-1-bicyclo[3.1.0]hexanyl]methyl 2-isocyanoethyl phosphate with MolForge

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Related Compounds

[(2R,3S,5R)-5-(7-benzamido-[1,2]thiazolo[4,3-d]pyrimidin-3-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] [(2R,3R,4R,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-methoxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 2-isocyanoethyl phosphate
CID 155643404
[(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
[(2R,4S,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[3-(3-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxy-4,5-dimethylbenzoyl)-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] 4-oxopentanoate
CID 160825332
N-[9-[(3S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 171699315
N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy](113C)methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy(2,3,4,5-13C4)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropan(15N)amide
CID 135470486
N-[9-[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]oxolan-2-yl]purin-6-yl]benzamide
CID 163335547
[(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,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl]phosphonic acid
CID 174995481
[(2R,3R,4R,5R)-2-[[[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-(1-oxoisoquinolin-2-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 162769552
[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxo-5-phenylpyrimidin-1-yl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-4-methoxyoxolan-3-yl] benzoate
CID 153434515
CID 159155424
CID 159155424
[(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 [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-yl] [(1S,2R,3S,4R,5S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-[tert-butyl(dimethyl)silyl]oxy-4-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-1-bicyclo[3.1.0]hexanyl]methyl 2-isocyanoethyl phosphate?
The IUPAC name of [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-yl] [(1S,2R,3S,4R,5S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-[tert-butyl(dimethyl)silyl]oxy-4-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-1-bicyclo[3.1.0]hexanyl]methyl 2-isocyanoethyl phosphate (CID 174139943) is [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-yl] [(1S,2R,3S,4R,5S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-[tert-butyl(dimethyl)silyl]oxy-4-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-1-bicyclo[3.1.0]hexanyl]methyl 2-isocyanoethyl phosphate.
What is the SMILES notation for [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-yl] [(1S,2R,3S,4R,5S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-[tert-butyl(dimethyl)silyl]oxy-4-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-1-bicyclo[3.1.0]hexanyl]methyl 2-isocyanoethyl phosphate?
The canonical SMILES for [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-yl] [(1S,2R,3S,4R,5S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-[tert-butyl(dimethyl)silyl]oxy-4-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-1-bicyclo[3.1.0]hexanyl]methyl 2-isocyanoethyl phosphate is [C-]#[N+]CCOP(=O)(OC[C@]12C[C@@H]1[C@@H](n1cnc3c(=O)[nH]c(NC(=O)C(C)C)nc31)[C@H](OC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1)[C@@H]2O[Si](C)(C)C(C)(C)C)O[C@H]1[C@@H](F)[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)O[C@@H]1COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1.
What is the InChIKey of [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-yl] [(1S,2R,3S,4R,5S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-[tert-butyl(dimethyl)silyl]oxy-4-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-1-bicyclo[3.1.0]hexanyl]methyl 2-isocyanoethyl phosphate?
The InChIKey is HKYUCMWNDLDUPO-BQFUIFGPSA-N. The full InChI is InChI=1S/C84H89FN11O15PSi/c1-52(2)76(97)93-80-92-75-68(78(99)94-80)90-50-95(75)69-64-46-82(64,72(111-113(11,12)81(3,4)5)71(69)109-84(55-26-20-15-21-27-55,58-32-40-62(103-9)41-33-58)59-34-42-63(104-10)43-35-59)48-107-112(100,106-45-44-86-6)110-70-65(108-79(66(70)85)96-51-89-67-73(87-49-88-74(67)96)91-77(98)53-22-16-13-17-23-53)47-105-83(54-24-18-14-19-25-54,56-28-36-60(101-7)37-29-56)57-30-38-61(102-8)39-31-57/h13-43,49-52,64-66,69-72,79H,44-48H2,1-5,7-12H3,(H,87,88,91,98)(H2,92,93,94,97,99)/t64-,65-,66-,69-,70-,71+,72+,79-,82-,112?/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-yl] [(1S,2R,3S,4R,5S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-[tert-butyl(dimethyl)silyl]oxy-4-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-1-bicyclo[3.1.0]hexanyl]methyl 2-isocyanoethyl phosphate?
[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-yl] [(1S,2R,3S,4R,5S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-[tert-butyl(dimethyl)silyl]oxy-4-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-1-bicyclo[3.1.0]hexanyl]methyl 2-isocyanoethyl phosphate has a molecular weight of 1570.76 g/mol, XLogP of 14.86, 31 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-yl] [(1S,2R,3S,4R,5S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-[tert-butyl(dimethyl)silyl]oxy-4-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-1-bicyclo[3.1.0]hexanyl]methyl 2-isocyanoethyl phosphate is sourced from PubChem (CID 174139943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).