[(2R,3S,4R,5R)-4-acetylsulfanyl-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[2-[(E)-dimethylaminomethylideneamino]-6-oxo-1H-purin-9-yl]oxolan-3-yl] acetate

C38H40N6O8S — CID 135516584

IUPAC[(2R,3S,4R,5R)-4-acetylsulfanyl-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[2-[(E)-dimethylaminomethylideneamino]-6-oxo-1H-purin-9-yl]oxolan-3-yl] acetate
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(/N=C/N(C)C)nc43)[C@H](OC(C)=O)[C@@H]2SC(C)=O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C38H40N6O8S/c1-23(45)51-32-33(53-24(2)46)30(52-36(32)44-22-39-31-34(44)41-37(42-35(31)47)40-21-43(3)4)20-50-38(25-10-8-7-9-11-25,26-12-16-28(48-5)17-13-26)27-14-18-29(49-6)19-15-27/h7-19,21-22,30,32-33,36H,20H2,1-6H3,(H,41,42,47)/b40-21+/t30-,32-,33-,36-/m1/s1
InChIKeyBOIMOGFEAYUDAW-OEXFVIEGSA-N
MW740.84 g/mol
LogP4.84
Rot. Bonds13

About [(2R,3S,4R,5R)-4-acetylsulfanyl-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[2-[(E)-dimethylaminomethylideneamino]-6-oxo-1H-purin-9-yl]oxolan-3-yl] acetate

[(2R,3S,4R,5R)-4-acetylsulfanyl-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[2-[(E)-dimethylaminomethylideneamino]-6-oxo-1H-purin-9-yl]oxolan-3-yl] acetate (PubChem CID 135516584) has the molecular formula C38H40N6O8S and a molecular weight of 740.84 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-4-acetylsulfanyl-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[2-[(E)-dimethylaminomethylideneamino]-6-oxo-1H-purin-9-yl]oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-4-acetylsulfanyl-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[2-[(E)-dimethylaminomethylideneamino]-6-oxo-1H-purin-9-yl]oxolan-3-yl] acetate
PubChem CID135516584
Molecular FormulaC38H40N6O8S
Molecular Weight740.84 g/mol
Exact Mass740.26
IUPAC Name[(2R,3S,4R,5R)-4-acetylsulfanyl-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[2-[(E)-dimethylaminomethylideneamino]-6-oxo-1H-purin-9-yl]oxolan-3-yl] acetate
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(/N=C/N(C)C)nc43)[C@H](OC(C)=O)[C@@H]2SC(C)=O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C38H40N6O8S/c1-23(45)51-32-33(53-24(2)46)30(52-36(32)44-22-39-31-34(44)41-37(42-35(31)47)40-21-43(3)4)20-50-38(25-10-8-7-9-11-25,26-12-16-28(48-5)17-13-26)27-14-18-29(49-6)19-15-27/h7-19,21-22,30,32-33,36H,20H2,1-6H3,(H,41,42,47)/b40-21+/t30-,32-,33-,36-/m1/s1
InChIKeyBOIMOGFEAYUDAW-OEXFVIEGSA-N
XLogP4.84
TPSA159.46 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.84
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze [(2R,3S,4R,5R)-4-acetylsulfanyl-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[2-[(E)-dimethylaminomethylideneamino]-6-oxo-1H-purin-9-yl]oxolan-3-yl] acetate with MolForge

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Related Compounds

N'-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-methoxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide
CID 137166363
N'-[9-[(2R,3S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-methoxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide
CID 137166362
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]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide
CID 135742510
N'-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-(2-methoxyethoxy)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide
CID 169408485
N'-[9-[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-fluorooxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide
CID 137166359
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
N'-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-[2-(4-methylphenyl)sulfonylethoxymethoxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide
CID 135547579
[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate
CID 170904947
N'-[9-[(2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropyl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide
CID 135870711
[(2R,3S,4S,5R)-4-bromo-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[2-[(E)-dimethylaminomethylideneamino]-6-oxo-1H-purin-9-yl]oxolan-3-yl] carbonochloridate
CID 177495234
[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] acetate
CID 135473076
N-[9-[(2S,3S,4S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-(2-methoxyethoxy)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 137159100

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-4-acetylsulfanyl-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[2-[(E)-dimethylaminomethylideneamino]-6-oxo-1H-purin-9-yl]oxolan-3-yl] acetate?
The IUPAC name of [(2R,3S,4R,5R)-4-acetylsulfanyl-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[2-[(E)-dimethylaminomethylideneamino]-6-oxo-1H-purin-9-yl]oxolan-3-yl] acetate (CID 135516584) is [(2R,3S,4R,5R)-4-acetylsulfanyl-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[2-[(E)-dimethylaminomethylideneamino]-6-oxo-1H-purin-9-yl]oxolan-3-yl] acetate.
What is the SMILES notation for [(2R,3S,4R,5R)-4-acetylsulfanyl-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[2-[(E)-dimethylaminomethylideneamino]-6-oxo-1H-purin-9-yl]oxolan-3-yl] acetate?
The canonical SMILES for [(2R,3S,4R,5R)-4-acetylsulfanyl-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[2-[(E)-dimethylaminomethylideneamino]-6-oxo-1H-purin-9-yl]oxolan-3-yl] acetate is COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(/N=C/N(C)C)nc43)[C@H](OC(C)=O)[C@@H]2SC(C)=O)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of [(2R,3S,4R,5R)-4-acetylsulfanyl-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[2-[(E)-dimethylaminomethylideneamino]-6-oxo-1H-purin-9-yl]oxolan-3-yl] acetate?
The InChIKey is BOIMOGFEAYUDAW-OEXFVIEGSA-N. The full InChI is InChI=1S/C38H40N6O8S/c1-23(45)51-32-33(53-24(2)46)30(52-36(32)44-22-39-31-34(44)41-37(42-35(31)47)40-21-43(3)4)20-50-38(25-10-8-7-9-11-25,26-12-16-28(48-5)17-13-26)27-14-18-29(49-6)19-15-27/h7-19,21-22,30,32-33,36H,20H2,1-6H3,(H,41,42,47)/b40-21+/t30-,32-,33-,36-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-4-acetylsulfanyl-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[2-[(E)-dimethylaminomethylideneamino]-6-oxo-1H-purin-9-yl]oxolan-3-yl] acetate?
[(2R,3S,4R,5R)-4-acetylsulfanyl-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[2-[(E)-dimethylaminomethylideneamino]-6-oxo-1H-purin-9-yl]oxolan-3-yl] acetate has a molecular weight of 740.84 g/mol, XLogP of 4.84, 13 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-4-acetylsulfanyl-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[2-[(E)-dimethylaminomethylideneamino]-6-oxo-1H-purin-9-yl]oxolan-3-yl] acetate is sourced from PubChem (CID 135516584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).