2-(benzenesulfonyl)ethyl 3-[[3-[[9-[(2R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-3-oxopropyl]carbamoyloxy]indole-1-carboxylate;9H-fluoren-9-ylmethyl N-[3-[[9-[(2R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-3-oxopropyl]carbamate;dihydrate

C101H99N13O22S — CID 159556223

IUPAC2-(benzenesulfonyl)ethyl 3-[[3-[[9-[(2R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-3-oxopropyl]carbamoyloxy]indole-1-carboxylate;9H-fluoren-9-ylmethyl N-[3-[[9-[(2R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-3-oxopropyl]carbamate;dihydrate
SMILESCOc1ccc(C(OC[C@@H]2CC[C@H](n3cnc4c(=O)[nH]c(NC(=O)CCNC(=O)OCC5c6ccccc6-c6ccccc65)nc43)O2)(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(C(OC[C@@H]2CC[C@H](n3cnc4c(=O)[nH]c(NC(=O)CCNC(=O)Oc5cn(C(=O)OCCS(=O)(=O)c6ccccc6)c6ccccc56)nc43)O2)(c2ccccc2)c2ccc(OC)cc2)cc1.O.O
InChIInChI=1S/C52H49N7O12S.C49H46N6O8.2H2O/c1-66-37-21-17-35(18-22-37)52(34-11-5-3-6-12-34,36-19-23-38(67-2)24-20-36)69-32-39-25-26-45(70-39)59-33-54-46-47(59)56-49(57-48(46)61)55-44(60)27-28-53-50(62)71-43-31-58(42-16-10-9-15-41(42)43)51(63)68-29-30-72(64,65)40-13-7-4-8-14-40;1-59-34-20-16-32(17-21-34)49(31-10-4-3-5-11-31,33-18-22-35(60-2)23-19-33)62-28-36-24-25-43(63-36)55-30-51-44-45(55)53-47(54-46(44)57)52-42(56)26-27-50-48(58)61-29-41-39-14-8-6-12-37(39)38-13-7-9-15-40(38)41;;/h3-24,31,33,39,45H,25-30,32H2,1-2H3,(H,53,62)(H2,55,56,57,60,61);3-23,30,36,41,43H,24-29H2,1-2H3,(H,50,58)(H2,52,53,54,56,57);2*1H2/t39-,45+;36-,43+;;/m00../s1
InChIKeyNLYYQNYUKKOFCX-JDTGARMVSA-N
MW1879.04 g/mol
LogP13.39
Rot. Bonds33

About 2-(benzenesulfonyl)ethyl 3-[[3-[[9-[(2R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-3-oxopropyl]carbamoyloxy]indole-1-carboxylate;9H-fluoren-9-ylmethyl N-[3-[[9-[(2R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-3-oxopropyl]carbamate;dihydrate

2-(benzenesulfonyl)ethyl 3-[[3-[[9-[(2R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-3-oxopropyl]carbamoyloxy]indole-1-carboxylate;9H-fluoren-9-ylmethyl N-[3-[[9-[(2R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-3-oxopropyl]carbamate;dihydrate (PubChem CID 159556223) has the molecular formula C101H99N13O22S and a molecular weight of 1879.04 g/mol. Its IUPAC name is 2-(benzenesulfonyl)ethyl 3-[[3-[[9-[(2R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-3-oxopropyl]carbamoyloxy]indole-1-carboxylate;9H-fluoren-9-ylmethyl N-[3-[[9-[(2R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-3-oxopropyl]carbamate;dihydrate.

Molecular Properties

Compound Name2-(benzenesulfonyl)ethyl 3-[[3-[[9-[(2R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-3-oxopropyl]carbamoyloxy]indole-1-carboxylate;9H-fluoren-9-ylmethyl N-[3-[[9-[(2R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-3-oxopropyl]carbamate;dihydrate
PubChem CID159556223
Molecular FormulaC101H99N13O22S
Molecular Weight1879.04 g/mol
Exact Mass1877.67
IUPAC Name2-(benzenesulfonyl)ethyl 3-[[3-[[9-[(2R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-3-oxopropyl]carbamoyloxy]indole-1-carboxylate;9H-fluoren-9-ylmethyl N-[3-[[9-[(2R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-3-oxopropyl]carbamate;dihydrate
SMILESCOc1ccc(C(OC[C@@H]2CC[C@H](n3cnc4c(=O)[nH]c(NC(=O)CCNC(=O)OCC5c6ccccc6-c6ccccc65)nc43)O2)(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(C(OC[C@@H]2CC[C@H](n3cnc4c(=O)[nH]c(NC(=O)CCNC(=O)Oc5cn(C(=O)OCCS(=O)(=O)c6ccccc6)c6ccccc56)nc43)O2)(c2ccccc2)c2ccc(OC)cc2)cc1.O.O
InChIInChI=1S/C52H49N7O12S.C49H46N6O8.2H2O/c1-66-37-21-17-35(18-22-37)52(34-11-5-3-6-12-34,36-19-23-38(67-2)24-20-36)69-32-39-25-26-45(70-39)59-33-54-46-47(59)56-49(57-48(46)61)55-44(60)27-28-53-50(62)71-43-31-58(42-16-10-9-15-41(42)43)51(63)68-29-30-72(64,65)40-13-7-4-8-14-40;1-59-34-20-16-32(17-21-34)49(31-10-4-3-5-11-31,33-18-22-35(60-2)23-19-33)62-28-36-24-25-43(63-36)55-30-51-44-45(55)53-47(54-46(44)57)52-42(56)26-27-50-48(58)61-29-41-39-14-8-6-12-37(39)38-13-7-9-15-40(38)41;;/h3-24,31,33,39,45H,25-30,32H2,1-2H3,(H,53,62)(H2,55,56,57,60,61);3-23,30,36,41,43H,24-29H2,1-2H3,(H,50,58)(H2,52,53,54,56,57);2*1H2/t39-,45+;36-,43+;;/m00../s1
InChIKeyNLYYQNYUKKOFCX-JDTGARMVSA-N
XLogP13.39
TPSA464.21 Ų
H-Bond Donors6
H-Bond Acceptors27
Rotatable Bonds33
Heavy Atoms137
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001879.04
LogP ≤ 513.39
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

Analyze 2-(benzenesulfonyl)ethyl 3-[[3-[[9-[(2R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-3-oxopropyl]carbamoyloxy]indole-1-carboxylate;9H-fluoren-9-ylmethyl N-[3-[[9-[(2R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-3-oxopropyl]carbamate;dihydrate with MolForge

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Related Compounds

1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione;2-(4-methoxyphenyl)sulfonylethyl 3-[2-[[3-[[9-[(2R,5S)-5-[[2-cyanoethoxy(hydroxy)phosphanyl]oxymethyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-3-oxopropyl]amino]-2-oxoethyl]indole-1-carboxylate;4-oxopentanoic acid
CID 137037240
N-ethyl-N'-[9-[(2R,5S)-5-[[[4-(hydroxymethyl)phenyl]-(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]hexanediamide
CID 148573281
9H-fluoren-9-ylmethyl N-[[4-[[3-[[9-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-3-oxopropyl]carbamoyl]phenyl]methyl]carbamate
CID 136609066
9H-fluoren-9-ylmethyl N-[4-[[9-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-4-oxobutyl]-N-methylcarbamate
CID 136608996
9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-2-[(2-hydroxy-3-methylbutan-2-yl)amino]-1H-purin-6-one
CID 136502530
N-[9-[(2R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;chloro-deuterio-tritiomethane;N-[9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;methane
CID 158950729
9H-fluoren-9-ylmethyl N-[4-[[9-[(2R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]purin-6-yl]amino]-4-oxobutyl]-N-methylcarbamate
CID 70861996
9H-fluoren-9-ylmethyl N-[4-[[1-[(2R,5R)-5-[[[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-[3-[[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzoyl]amino]propanoylamino]-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphanyl]oxymethyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutyl]-N-methylcarbamate
CID 59439036
N-[9-[(2R,3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(trifluoromethoxy)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 167279588
9H-fluoren-9-ylmethyl 3-[4-[[3-[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[[(3S,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[5-[4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoylamino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphanyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-3-oxopropyl]carbamoyl]phenyl]propanoate
CID 25211826
[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-oxo-2-[3-(thiophene-3-carbonylamino)propanoylamino]-1H-purin-9-yl]oxolan-3-yl] [3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-cyanoethyl phosphite
CID 136634561
9-[(2R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-1-propylpurin-6-one
CID 166650073

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)ethyl 3-[[3-[[9-[(2R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-3-oxopropyl]carbamoyloxy]indole-1-carboxylate;9H-fluoren-9-ylmethyl N-[3-[[9-[(2R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-3-oxopropyl]carbamate;dihydrate?
The IUPAC name of 2-(benzenesulfonyl)ethyl 3-[[3-[[9-[(2R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-3-oxopropyl]carbamoyloxy]indole-1-carboxylate;9H-fluoren-9-ylmethyl N-[3-[[9-[(2R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-3-oxopropyl]carbamate;dihydrate (CID 159556223) is 2-(benzenesulfonyl)ethyl 3-[[3-[[9-[(2R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-3-oxopropyl]carbamoyloxy]indole-1-carboxylate;9H-fluoren-9-ylmethyl N-[3-[[9-[(2R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-3-oxopropyl]carbamate;dihydrate.
What is the SMILES notation for 2-(benzenesulfonyl)ethyl 3-[[3-[[9-[(2R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-3-oxopropyl]carbamoyloxy]indole-1-carboxylate;9H-fluoren-9-ylmethyl N-[3-[[9-[(2R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-3-oxopropyl]carbamate;dihydrate?
The canonical SMILES for 2-(benzenesulfonyl)ethyl 3-[[3-[[9-[(2R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-3-oxopropyl]carbamoyloxy]indole-1-carboxylate;9H-fluoren-9-ylmethyl N-[3-[[9-[(2R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-3-oxopropyl]carbamate;dihydrate is COc1ccc(C(OC[C@@H]2CC[C@H](n3cnc4c(=O)[nH]c(NC(=O)CCNC(=O)OCC5c6ccccc6-c6ccccc65)nc43)O2)(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(C(OC[C@@H]2CC[C@H](n3cnc4c(=O)[nH]c(NC(=O)CCNC(=O)Oc5cn(C(=O)OCCS(=O)(=O)c6ccccc6)c6ccccc56)nc43)O2)(c2ccccc2)c2ccc(OC)cc2)cc1.O.O.
What is the InChIKey of 2-(benzenesulfonyl)ethyl 3-[[3-[[9-[(2R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-3-oxopropyl]carbamoyloxy]indole-1-carboxylate;9H-fluoren-9-ylmethyl N-[3-[[9-[(2R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-3-oxopropyl]carbamate;dihydrate?
The InChIKey is NLYYQNYUKKOFCX-JDTGARMVSA-N. The full InChI is InChI=1S/C52H49N7O12S.C49H46N6O8.2H2O/c1-66-37-21-17-35(18-22-37)52(34-11-5-3-6-12-34,36-19-23-38(67-2)24-20-36)69-32-39-25-26-45(70-39)59-33-54-46-47(59)56-49(57-48(46)61)55-44(60)27-28-53-50(62)71-43-31-58(42-16-10-9-15-41(42)43)51(63)68-29-30-72(64,65)40-13-7-4-8-14-40;1-59-34-20-16-32(17-21-34)49(31-10-4-3-5-11-31,33-18-22-35(60-2)23-19-33)62-28-36-24-25-43(63-36)55-30-51-44-45(55)53-47(54-46(44)57)52-42(56)26-27-50-48(58)61-29-41-39-14-8-6-12-37(39)38-13-7-9-15-40(38)41;;/h3-24,31,33,39,45H,25-30,32H2,1-2H3,(H,53,62)(H2,55,56,57,60,61);3-23,30,36,41,43H,24-29H2,1-2H3,(H,50,58)(H2,52,53,54,56,57);2*1H2/t39-,45+;36-,43+;;/m00../s1.
What are the key properties of 2-(benzenesulfonyl)ethyl 3-[[3-[[9-[(2R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-3-oxopropyl]carbamoyloxy]indole-1-carboxylate;9H-fluoren-9-ylmethyl N-[3-[[9-[(2R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-3-oxopropyl]carbamate;dihydrate?
2-(benzenesulfonyl)ethyl 3-[[3-[[9-[(2R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-3-oxopropyl]carbamoyloxy]indole-1-carboxylate;9H-fluoren-9-ylmethyl N-[3-[[9-[(2R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-3-oxopropyl]carbamate;dihydrate has a molecular weight of 1879.04 g/mol, XLogP of 13.39, 33 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)ethyl 3-[[3-[[9-[(2R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-3-oxopropyl]carbamoyloxy]indole-1-carboxylate;9H-fluoren-9-ylmethyl N-[3-[[9-[(2R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-3-oxopropyl]carbamate;dihydrate is sourced from PubChem (CID 159556223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).