[(2R,3R,4R,5R)-2-(aminomethyl)-5-(6-benzamidopurin-9-yl)-4-fluorooxolan-3-yl] N-[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-fluorooxolan-2-yl]methyl]sulfamate

C55H50F2N12O10S — CID 162209084

IUPAC[(2R,3R,4R,5R)-2-(aminomethyl)-5-(6-benzamidopurin-9-yl)-4-fluorooxolan-3-yl] N-[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-fluorooxolan-2-yl]methyl]sulfamate
SMILESCOc1ccc(C(O[C@H]2[C@@H](F)[C@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)O[C@@H]2CNS(=O)(=O)O[C@H]2[C@@H](F)[C@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)O[C@@H]2CN)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C55H50F2N12O10S/c1-74-37-22-18-35(19-23-37)55(34-16-10-5-11-17-34,36-20-24-38(75-2)25-21-36)78-45-40(77-53(41(45)56)68-30-63-43-47(59-28-61-49(43)68)66-51(70)32-12-6-3-7-13-32)27-65-80(72,73)79-46-39(26-58)76-54(42(46)57)69-31-64-44-48(60-29-62-50(44)69)67-52(71)33-14-8-4-9-15-33/h3-25,28-31,39-42,45-46,53-54,65H,26-27,58H2,1-2H3,(H,59,61,66,70)(H,60,62,67,71)/t39-,40-,41-,42-,45-,46-,53-,54-/m1/s1
InChIKeyMNBGDAWOHXBQRC-UXTSNXPFSA-N
MW1109.14 g/mol
LogP6.21
Rot. Bonds19

About [(2R,3R,4R,5R)-2-(aminomethyl)-5-(6-benzamidopurin-9-yl)-4-fluorooxolan-3-yl] N-[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-fluorooxolan-2-yl]methyl]sulfamate

[(2R,3R,4R,5R)-2-(aminomethyl)-5-(6-benzamidopurin-9-yl)-4-fluorooxolan-3-yl] N-[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-fluorooxolan-2-yl]methyl]sulfamate (PubChem CID 162209084) has the molecular formula C55H50F2N12O10S and a molecular weight of 1109.14 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-2-(aminomethyl)-5-(6-benzamidopurin-9-yl)-4-fluorooxolan-3-yl] N-[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-fluorooxolan-2-yl]methyl]sulfamate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-2-(aminomethyl)-5-(6-benzamidopurin-9-yl)-4-fluorooxolan-3-yl] N-[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-fluorooxolan-2-yl]methyl]sulfamate
PubChem CID162209084
Molecular FormulaC55H50F2N12O10S
Molecular Weight1109.14 g/mol
Exact Mass1108.35
IUPAC Name[(2R,3R,4R,5R)-2-(aminomethyl)-5-(6-benzamidopurin-9-yl)-4-fluorooxolan-3-yl] N-[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-fluorooxolan-2-yl]methyl]sulfamate
SMILESCOc1ccc(C(O[C@H]2[C@@H](F)[C@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)O[C@@H]2CNS(=O)(=O)O[C@H]2[C@@H](F)[C@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)O[C@@H]2CN)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C55H50F2N12O10S/c1-74-37-22-18-35(19-23-37)55(34-16-10-5-11-17-34,36-20-24-38(75-2)25-21-36)78-45-40(77-53(41(45)56)68-30-63-43-47(59-28-61-49(43)68)66-51(70)32-12-6-3-7-13-32)27-65-80(72,73)79-46-39(26-58)76-54(42(46)57)69-31-64-44-48(60-29-62-50(44)69)67-52(71)33-14-8-4-9-15-33/h3-25,28-31,39-42,45-46,53-54,65H,26-27,58H2,1-2H3,(H,59,61,66,70)(H,60,62,67,71)/t39-,40-,41-,42-,45-,46-,53-,54-/m1/s1
InChIKeyMNBGDAWOHXBQRC-UXTSNXPFSA-N
XLogP6.21
TPSA272.97 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds19
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001109.14
LogP ≤ 56.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5R)-2-(aminomethyl)-5-(6-benzamidopurin-9-yl)-4-fluorooxolan-3-yl] N-[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-fluorooxolan-2-yl]methyl]sulfamate with MolForge

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Related Compounds

Adenosine, N-benzoyl-5'-O-(bis(4-methoxyphenyl)phenylmethyl)-2'-deoxy-
CID 2724489
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
N-(9-((2R,3R,4S,5R)-4-(Tert-butyldimethylsilyloxy)-3-hydroxy-5-(((4-meth oxyphenyl)diphenylmethoxy)methyl)tetrahydrofuran-2-YL)-9H-purin-6-YL)ben zamide
CID 13941005
Adenosine, N-benzoyl-3'-O-(bis(4-methoxyphenyl)phenylmethyl)-2'-deoxy-, 5'-(2-cyanoethyl N,N-bis(1-methylethyl)phosphoramidite)
CID 17998961
2'-O-MOE-N6-Benzoyl-Adenosine Phosphoramidite
CID 101234326
n6-benzoyl-5'-o-(4,4-dimethoxytrityl)-2'-deoxyadenosine-3'-succinate, tea salt
CID 138375999
N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-fluorophosphanyl]oxyoxolan-2-yl]purin-6-yl]benzamide
CID 10876541
N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[fluoro(hydroxy)phosphinothioyl]oxyoxolan-2-yl]purin-6-yl]benzamide
CID 11967101
N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[fluoro-[(2-methylpropan-2-yl)oxy]phosphanyl]oxyoxolan-2-yl]purin-6-yl]benzamide
CID 15216886

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-2-(aminomethyl)-5-(6-benzamidopurin-9-yl)-4-fluorooxolan-3-yl] N-[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-fluorooxolan-2-yl]methyl]sulfamate?
The IUPAC name of [(2R,3R,4R,5R)-2-(aminomethyl)-5-(6-benzamidopurin-9-yl)-4-fluorooxolan-3-yl] N-[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-fluorooxolan-2-yl]methyl]sulfamate (CID 162209084) is [(2R,3R,4R,5R)-2-(aminomethyl)-5-(6-benzamidopurin-9-yl)-4-fluorooxolan-3-yl] N-[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-fluorooxolan-2-yl]methyl]sulfamate.
What is the SMILES notation for [(2R,3R,4R,5R)-2-(aminomethyl)-5-(6-benzamidopurin-9-yl)-4-fluorooxolan-3-yl] N-[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-fluorooxolan-2-yl]methyl]sulfamate?
The canonical SMILES for [(2R,3R,4R,5R)-2-(aminomethyl)-5-(6-benzamidopurin-9-yl)-4-fluorooxolan-3-yl] N-[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-fluorooxolan-2-yl]methyl]sulfamate is COc1ccc(C(O[C@H]2[C@@H](F)[C@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)O[C@@H]2CNS(=O)(=O)O[C@H]2[C@@H](F)[C@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)O[C@@H]2CN)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of [(2R,3R,4R,5R)-2-(aminomethyl)-5-(6-benzamidopurin-9-yl)-4-fluorooxolan-3-yl] N-[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-fluorooxolan-2-yl]methyl]sulfamate?
The InChIKey is MNBGDAWOHXBQRC-UXTSNXPFSA-N. The full InChI is InChI=1S/C55H50F2N12O10S/c1-74-37-22-18-35(19-23-37)55(34-16-10-5-11-17-34,36-20-24-38(75-2)25-21-36)78-45-40(77-53(41(45)56)68-30-63-43-47(59-28-61-49(43)68)66-51(70)32-12-6-3-7-13-32)27-65-80(72,73)79-46-39(26-58)76-54(42(46)57)69-31-64-44-48(60-29-62-50(44)69)67-52(71)33-14-8-4-9-15-33/h3-25,28-31,39-42,45-46,53-54,65H,26-27,58H2,1-2H3,(H,59,61,66,70)(H,60,62,67,71)/t39-,40-,41-,42-,45-,46-,53-,54-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-2-(aminomethyl)-5-(6-benzamidopurin-9-yl)-4-fluorooxolan-3-yl] N-[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-fluorooxolan-2-yl]methyl]sulfamate?
[(2R,3R,4R,5R)-2-(aminomethyl)-5-(6-benzamidopurin-9-yl)-4-fluorooxolan-3-yl] N-[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-fluorooxolan-2-yl]methyl]sulfamate has a molecular weight of 1109.14 g/mol, XLogP of 6.21, 19 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-2-(aminomethyl)-5-(6-benzamidopurin-9-yl)-4-fluorooxolan-3-yl] N-[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-fluorooxolan-2-yl]methyl]sulfamate is sourced from PubChem (CID 162209084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).