1-[(2R,4S,5R)-5-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-fluorophosphinothioyl]oxymethyl]-4-[bis(4-methoxyphenyl)-phenylmethoxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione

C62H61FN7O12PS — CID 134977336

IUPAC1-[(2R,4S,5R)-5-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-fluorophosphinothioyl]oxymethyl]-4-[bis(4-methoxyphenyl)-phenylmethoxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C[C@@H]2OP(F)(=S)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2OC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C62H61FN7O12PS/c1-39-34-69(60(72)68-59(39)71)54-32-50(81-62(41-14-10-7-11-15-41,44-20-28-48(75-4)29-21-44)45-22-30-49(76-5)31-23-45)53(80-54)36-78-83(63,84)82-51-33-55(70-38-67-56-57(64)65-37-66-58(56)70)79-52(51)35-77-61(40-12-8-6-9-13-40,42-16-24-46(73-2)25-17-42)43-18-26-47(74-3)27-19-43/h6-31,34,37-38,50-55H,32-33,35-36H2,1-5H3,(H2,64,65,66)(H,68,71,72)/t50-,51-,52+,53+,54+,55+,83?/m0/s1
InChIKeyDFPWJGPUNNYKQD-NSXMGEGPSA-N
MW1178.25 g/mol
LogP9.86
Rot. Bonds22

About 1-[(2R,4S,5R)-5-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-fluorophosphinothioyl]oxymethyl]-4-[bis(4-methoxyphenyl)-phenylmethoxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,4S,5R)-5-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-fluorophosphinothioyl]oxymethyl]-4-[bis(4-methoxyphenyl)-phenylmethoxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 134977336) has the molecular formula C62H61FN7O12PS and a molecular weight of 1178.25 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-5-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-fluorophosphinothioyl]oxymethyl]-4-[bis(4-methoxyphenyl)-phenylmethoxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,4S,5R)-5-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-fluorophosphinothioyl]oxymethyl]-4-[bis(4-methoxyphenyl)-phenylmethoxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
PubChem CID134977336
Molecular FormulaC62H61FN7O12PS
Molecular Weight1178.25 g/mol
Exact Mass1177.38
IUPAC Name1-[(2R,4S,5R)-5-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-fluorophosphinothioyl]oxymethyl]-4-[bis(4-methoxyphenyl)-phenylmethoxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C[C@@H]2OP(F)(=S)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2OC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C62H61FN7O12PS/c1-39-34-69(60(72)68-59(39)71)54-32-50(81-62(41-14-10-7-11-15-41,44-20-28-48(75-4)29-21-44)45-22-30-49(76-5)31-23-45)53(80-54)36-78-83(63,84)82-51-33-55(70-38-67-56-57(64)65-37-66-58(56)70)79-52(51)35-77-61(40-12-8-6-9-13-40,42-16-24-46(73-2)25-17-42)43-18-26-47(74-3)27-19-43/h6-31,34,37-38,50-55H,32-33,35-36H2,1-5H3,(H2,64,65,66)(H,68,71,72)/t50-,51-,52+,53+,54+,55+,83?/m0/s1
InChIKeyDFPWJGPUNNYKQD-NSXMGEGPSA-N
XLogP9.86
TPSA216.78 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds22
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001178.25
LogP ≤ 59.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 1-[(2R,4S,5R)-5-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-fluorophosphinothioyl]oxymethyl]-4-[bis(4-methoxyphenyl)-phenylmethoxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione with MolForge

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Related Compounds

Adenosine, N-benzoyl-5'-O-(bis(4-methoxyphenyl)phenylmethyl)-2'-deoxy-
CID 2724489
[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate;pentakis(N,N-diethylethanamine)
CID 49796604
Adenosine, 2',3'-dideoxy-N-((4-methoxyphenyl)diphenylmethyl)-5'-O-((4-methoxyphenyl)diphenylmethyl)-2'-(1-piperidinyl)-
CID 451818
[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl [(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-[(4-phenylmethoxyphenyl)methoxymethyl]oxolan-3-yl] hydrogen phosphate;pentakis(N,N-diethylethanamine)
CID 49796598
(2R,5R)-5-(6-aminopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-ol
CID 67156831
Dimethoxytrityl-TGGGAGGTGGGTCTG
CID 16130276
Dimethoxytrityl-TGGGAG-3'
CID 16197656
Adenosine, N-benzoyl-5'-O-(bis(4-methoxyphenyl)phenylmethyl)-2'-deoxy-, 3'-(2-cyanoethyl N,N-bis(1-methylethyl)phosphoramidite)
CID 9962711
N-(9-((2R,3R,4R,5R)-5-((bis(4-methoxyphenyl)-phenylmethoxy)methyl)-4-(2-cyanoethoxy-(di(propan-2-yl)amino)phosphanyl)oxy-3-fluorooxolan-2-yl)purin-6-yl)benzamide
CID 12042896
(1R,3R,4R,7S)-3-(6-N-Benzoyladenin-9-yl)-7-(2-cyanoethoxy(diisopropylamino)phosphinoxy)-1-(4,4'-dimethoxytrityloxymethyl)-2,5-dioxabicyclo(2.2.1)heptane
CID 13009021
N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 13872235
Adenosine, N-benzoyl-3'-O-(bis(4-methoxyphenyl)phenylmethyl)-2'-deoxy-, 5'-(2-cyanoethyl N,N-bis(1-methylethyl)phosphoramidite)
CID 17998961

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5R)-5-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-fluorophosphinothioyl]oxymethyl]-4-[bis(4-methoxyphenyl)-phenylmethoxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,4S,5R)-5-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-fluorophosphinothioyl]oxymethyl]-4-[bis(4-methoxyphenyl)-phenylmethoxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 134977336) is 1-[(2R,4S,5R)-5-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-fluorophosphinothioyl]oxymethyl]-4-[bis(4-methoxyphenyl)-phenylmethoxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,4S,5R)-5-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-fluorophosphinothioyl]oxymethyl]-4-[bis(4-methoxyphenyl)-phenylmethoxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,4S,5R)-5-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-fluorophosphinothioyl]oxymethyl]-4-[bis(4-methoxyphenyl)-phenylmethoxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione is COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C[C@@H]2OP(F)(=S)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2OC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 1-[(2R,4S,5R)-5-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-fluorophosphinothioyl]oxymethyl]-4-[bis(4-methoxyphenyl)-phenylmethoxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is DFPWJGPUNNYKQD-NSXMGEGPSA-N. The full InChI is InChI=1S/C62H61FN7O12PS/c1-39-34-69(60(72)68-59(39)71)54-32-50(81-62(41-14-10-7-11-15-41,44-20-28-48(75-4)29-21-44)45-22-30-49(76-5)31-23-45)53(80-54)36-78-83(63,84)82-51-33-55(70-38-67-56-57(64)65-37-66-58(56)70)79-52(51)35-77-61(40-12-8-6-9-13-40,42-16-24-46(73-2)25-17-42)43-18-26-47(74-3)27-19-43/h6-31,34,37-38,50-55H,32-33,35-36H2,1-5H3,(H2,64,65,66)(H,68,71,72)/t50-,51-,52+,53+,54+,55+,83?/m0/s1.
What are the key properties of 1-[(2R,4S,5R)-5-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-fluorophosphinothioyl]oxymethyl]-4-[bis(4-methoxyphenyl)-phenylmethoxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
1-[(2R,4S,5R)-5-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-fluorophosphinothioyl]oxymethyl]-4-[bis(4-methoxyphenyl)-phenylmethoxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 1178.25 g/mol, XLogP of 9.86, 22 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S,5R)-5-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-fluorophosphinothioyl]oxymethyl]-4-[bis(4-methoxyphenyl)-phenylmethoxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 134977336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).