1-[(2R,4S,5R)-5-[[[(2R,3S,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-5-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-methylphosphoryl]oxymethyl]-4-[tert-butyl(diphenyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione

C62H72N7O13PSi — CID 136683019

IUPAC1-[(2R,4S,5R)-5-[[[(2R,3S,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-5-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-methylphosphoryl]oxymethyl]-4-[tert-butyl(diphenyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(NCC(C)C)nc43)[C@H](O)[C@@H]2OP(C)(=O)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C62H72N7O13PSi/c1-39(2)34-63-59-65-55-52(57(72)66-59)64-38-69(55)58-53(70)54(50(80-58)36-77-62(41-19-13-10-14-20-41,42-25-29-44(75-7)30-26-42)43-27-31-45(76-8)32-28-43)81-83(9,74)78-37-49-48(33-51(79-49)68-35-40(3)56(71)67-60(68)73)82-84(61(4,5)6,46-21-15-11-16-22-46)47-23-17-12-18-24-47/h10-32,35,38-39,48-51,53-54,58,70H,33-34,36-37H2,1-9H3,(H,67,71,73)(H2,63,65,66,72)/t48-,49+,50+,51+,53+,54+,58+,83?/m0/s1
InChIKeyYSFNQFFDVUPYKB-GBIUUBBSSA-N
MW1182.35 g/mol
LogP7.79
Rot. Bonds22

About 1-[(2R,4S,5R)-5-[[[(2R,3S,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-5-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-methylphosphoryl]oxymethyl]-4-[tert-butyl(diphenyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,4S,5R)-5-[[[(2R,3S,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-5-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-methylphosphoryl]oxymethyl]-4-[tert-butyl(diphenyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 136683019) has the molecular formula C62H72N7O13PSi and a molecular weight of 1182.35 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-5-[[[(2R,3S,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-5-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-methylphosphoryl]oxymethyl]-4-[tert-butyl(diphenyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,4S,5R)-5-[[[(2R,3S,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-5-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-methylphosphoryl]oxymethyl]-4-[tert-butyl(diphenyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
PubChem CID136683019
Molecular FormulaC62H72N7O13PSi
Molecular Weight1182.35 g/mol
Exact Mass1181.47
IUPAC Name1-[(2R,4S,5R)-5-[[[(2R,3S,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-5-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-methylphosphoryl]oxymethyl]-4-[tert-butyl(diphenyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(NCC(C)C)nc43)[C@H](O)[C@@H]2OP(C)(=O)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C62H72N7O13PSi/c1-39(2)34-63-59-65-55-52(57(72)66-59)64-38-69(55)58-53(70)54(50(80-58)36-77-62(41-19-13-10-14-20-41,42-25-29-44(75-7)30-26-42)43-27-31-45(76-8)32-28-43)81-83(9,74)78-37-49-48(33-51(79-49)68-35-40(3)56(71)67-60(68)73)82-84(61(4,5)6,46-21-15-11-16-22-46)47-23-17-12-18-24-47/h10-32,35,38-39,48-51,53-54,58,70H,33-34,36-37H2,1-9H3,(H,67,71,73)(H2,63,65,66,72)/t48-,49+,50+,51+,53+,54+,58+,83?/m0/s1
InChIKeyYSFNQFFDVUPYKB-GBIUUBBSSA-N
XLogP7.79
TPSA241.60 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds22
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001182.35
LogP ≤ 57.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 1-[(2R,4S,5R)-5-[[[(2R,3S,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-5-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-methylphosphoryl]oxymethyl]-4-[tert-butyl(diphenyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(2R,4S,5R)-5-[[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-methylphosphinothioyl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 137316168
9-[(2R,3R,4S,5R)-4-[[(2R,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3-[tert-butyl(diphenyl)silyl]oxy-4-hydroxyoxolan-2-yl]methoxy-methylphosphoryl]oxy-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxyoxolan-2-yl]-2-(2-methylpropylamino)-1H-purin-6-one
CID 136683020
[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
CID 136825483
9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[hydroxy(methyl)phosphinothioyl]oxyoxolan-2-yl]-2-(2-methylpropylamino)-1H-purin-6-one
CID 136741849
[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-methylphosphinothioyl] 2,4,6-trimethylbenzoate
CID 136741848
N-[9-[(2R,4S,5R)-5-[[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-di(propan-2-yl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 135475464
9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[2-(dimethylaminooxy)ethoxy]-4-hydroxyoxolan-2-yl]-2-(2-methylpropylamino)-1H-purin-6-one
CID 135496780
[(2R,3S,5R)-2-[[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-methylphosphoryl]oxymethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] acetate
CID 135453782
N-[1-[(2R,4S,5R)-5-[[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-methylphosphanyl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 137283899
1-[(2R,4S,5R)-5-[[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-prop-2-enoxyphosphinothioyl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 134976261
4-(benzylamino)-1-[(2R,3R,4S,5R)-5-[[[(2R,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl]oxy-methylphosphoryl]oxymethyl]-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxyoxolan-2-yl]pyrimidin-2-one
CID 100915871
[(2R,3S,5R)-5-(6-amino-2-azidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
CID 101151192

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5R)-5-[[[(2R,3S,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-5-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-methylphosphoryl]oxymethyl]-4-[tert-butyl(diphenyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,4S,5R)-5-[[[(2R,3S,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-5-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-methylphosphoryl]oxymethyl]-4-[tert-butyl(diphenyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 136683019) is 1-[(2R,4S,5R)-5-[[[(2R,3S,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-5-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-methylphosphoryl]oxymethyl]-4-[tert-butyl(diphenyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,4S,5R)-5-[[[(2R,3S,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-5-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-methylphosphoryl]oxymethyl]-4-[tert-butyl(diphenyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,4S,5R)-5-[[[(2R,3S,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-5-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-methylphosphoryl]oxymethyl]-4-[tert-butyl(diphenyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione is COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(NCC(C)C)nc43)[C@H](O)[C@@H]2OP(C)(=O)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 1-[(2R,4S,5R)-5-[[[(2R,3S,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-5-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-methylphosphoryl]oxymethyl]-4-[tert-butyl(diphenyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is YSFNQFFDVUPYKB-GBIUUBBSSA-N. The full InChI is InChI=1S/C62H72N7O13PSi/c1-39(2)34-63-59-65-55-52(57(72)66-59)64-38-69(55)58-53(70)54(50(80-58)36-77-62(41-19-13-10-14-20-41,42-25-29-44(75-7)30-26-42)43-27-31-45(76-8)32-28-43)81-83(9,74)78-37-49-48(33-51(79-49)68-35-40(3)56(71)67-60(68)73)82-84(61(4,5)6,46-21-15-11-16-22-46)47-23-17-12-18-24-47/h10-32,35,38-39,48-51,53-54,58,70H,33-34,36-37H2,1-9H3,(H,67,71,73)(H2,63,65,66,72)/t48-,49+,50+,51+,53+,54+,58+,83?/m0/s1.
What are the key properties of 1-[(2R,4S,5R)-5-[[[(2R,3S,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-5-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-methylphosphoryl]oxymethyl]-4-[tert-butyl(diphenyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?
1-[(2R,4S,5R)-5-[[[(2R,3S,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-5-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-methylphosphoryl]oxymethyl]-4-[tert-butyl(diphenyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 1182.35 g/mol, XLogP of 7.79, 22 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S,5R)-5-[[[(2R,3S,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-5-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-methylphosphoryl]oxymethyl]-4-[tert-butyl(diphenyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 136683019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).