[9-[(2R,5R)-5-(hydroxymethyl)-4-[(2,4,6-trimethoxyphenyl)methylsulfanylmethoxy]oxolan-2-yl]-2-(2-methylpropanoylamino)purin-6-yl] N,N-diphenylcarbamate

C38H42N6O9S — CID 169132159

IUPAC[9-[(2R,5R)-5-(hydroxymethyl)-4-[(2,4,6-trimethoxyphenyl)methylsulfanylmethoxy]oxolan-2-yl]-2-(2-methylpropanoylamino)purin-6-yl] N,N-diphenylcarbamate
SMILESCOc1cc(OC)c(CSCOC2C[C@H](n3cnc4c(OC(=O)N(c5ccccc5)c5ccccc5)nc(NC(=O)C(C)C)nc43)O[C@@H]2CO)c(OC)c1
InChIInChI=1S/C38H42N6O9S/c1-23(2)35(46)41-37-40-34-33(36(42-37)53-38(47)44(24-12-8-6-9-13-24)25-14-10-7-11-15-25)39-21-43(34)32-18-30(31(19-45)52-32)51-22-54-20-27-28(49-4)16-26(48-3)17-29(27)50-5/h6-17,21,23,30-32,45H,18-20,22H2,1-5H3,(H,40,41,42,46)/t30?,31-,32-/m1/s1
InChIKeyZOZPNNANLAEVHG-YPHBKRNWSA-N
MW758.85 g/mol
LogP6.34
Rot. Bonds15

About [9-[(2R,5R)-5-(hydroxymethyl)-4-[(2,4,6-trimethoxyphenyl)methylsulfanylmethoxy]oxolan-2-yl]-2-(2-methylpropanoylamino)purin-6-yl] N,N-diphenylcarbamate

[9-[(2R,5R)-5-(hydroxymethyl)-4-[(2,4,6-trimethoxyphenyl)methylsulfanylmethoxy]oxolan-2-yl]-2-(2-methylpropanoylamino)purin-6-yl] N,N-diphenylcarbamate (PubChem CID 169132159) has the molecular formula C38H42N6O9S and a molecular weight of 758.85 g/mol. Its IUPAC name is [9-[(2R,5R)-5-(hydroxymethyl)-4-[(2,4,6-trimethoxyphenyl)methylsulfanylmethoxy]oxolan-2-yl]-2-(2-methylpropanoylamino)purin-6-yl] N,N-diphenylcarbamate.

Molecular Properties

Compound Name[9-[(2R,5R)-5-(hydroxymethyl)-4-[(2,4,6-trimethoxyphenyl)methylsulfanylmethoxy]oxolan-2-yl]-2-(2-methylpropanoylamino)purin-6-yl] N,N-diphenylcarbamate
PubChem CID169132159
Molecular FormulaC38H42N6O9S
Molecular Weight758.85 g/mol
Exact Mass758.27
IUPAC Name[9-[(2R,5R)-5-(hydroxymethyl)-4-[(2,4,6-trimethoxyphenyl)methylsulfanylmethoxy]oxolan-2-yl]-2-(2-methylpropanoylamino)purin-6-yl] N,N-diphenylcarbamate
SMILESCOc1cc(OC)c(CSCOC2C[C@H](n3cnc4c(OC(=O)N(c5ccccc5)c5ccccc5)nc(NC(=O)C(C)C)nc43)O[C@@H]2CO)c(OC)c1
InChIInChI=1S/C38H42N6O9S/c1-23(2)35(46)41-37-40-34-33(36(42-37)53-38(47)44(24-12-8-6-9-13-24)25-14-10-7-11-15-25)39-21-43(34)32-18-30(31(19-45)52-32)51-22-54-20-27-28(49-4)16-26(48-3)17-29(27)50-5/h6-17,21,23,30-32,45H,18-20,22H2,1-5H3,(H,40,41,42,46)/t30?,31-,32-/m1/s1
InChIKeyZOZPNNANLAEVHG-YPHBKRNWSA-N
XLogP6.34
TPSA168.62 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500758.85
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2-(2-methylpropanoylamino)purin-6-yl] N,N-diphenylcarbamate
CID 4979330
[9-[(2R,4R,5R)-3,4-dihydroxy-5-propan-2-yloxolan-2-yl]-2-(2-methylpropanoylamino)purin-6-yl] N,N-diphenylcarbamate
CID 157460896
[9-[(2R,3S,5R)-3,4-dihydroxy-5-propan-2-yloxolan-2-yl]-2-(2-methylpropanoylamino)purin-6-yl] N,N-diphenylcarbamate
CID 167641246
[7-[(2R,4S,5R)-5-(hydroxymethyl)-4-[(methyldisulfanyl)methoxy]oxolan-2-yl]-2-(2-methylpropanoylamino)-5-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-4-yl] N,N-diphenylcarbamate
CID 129130965
[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropanoylamino)-6-(2-pyridin-2-ylethoxy)purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 10930822
[(2R,3S,5R)-2-[6-(diphenylcarbamoyloxy)-2-(2-methylpropanoylamino)purin-9-yl]-5-ethyl-5-ethynyl-4-methyloxolan-3-yl] acetate
CID 165030118
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[(2,4,6-trimethoxyphenyl)methylsulfanylmethoxy]oxolan-2-yl]methoxy-hydroxy-oxophosphanium
CID 139341910
[9-[(2R,3R,4R,5R)-5-(aminomethyl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-methylsulfonyloxolan-2-yl]-2-(2-methylpropanoylamino)purin-6-yl] N,N-diphenylcarbamate
CID 166929911
[9-[(2R,3S,4R,5R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-2-(2-methylpropanoylamino)purin-6-yl] 2,2-diphenylacetate
CID 155643437
[4-[[9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2-(2-methylpropanoylamino)purin-6-yl]oxymethyl]phenyl] 2,2-dimethylpropanoate
CID 169173808
N-[9-[(2R,5R)-4-[(tert-butyldisulfanyl)methoxy]-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 140914346
N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-yl]-2-methylpropanamide
CID 131885644

Frequently Asked Questions

What is the IUPAC name of [9-[(2R,5R)-5-(hydroxymethyl)-4-[(2,4,6-trimethoxyphenyl)methylsulfanylmethoxy]oxolan-2-yl]-2-(2-methylpropanoylamino)purin-6-yl] N,N-diphenylcarbamate?
The IUPAC name of [9-[(2R,5R)-5-(hydroxymethyl)-4-[(2,4,6-trimethoxyphenyl)methylsulfanylmethoxy]oxolan-2-yl]-2-(2-methylpropanoylamino)purin-6-yl] N,N-diphenylcarbamate (CID 169132159) is [9-[(2R,5R)-5-(hydroxymethyl)-4-[(2,4,6-trimethoxyphenyl)methylsulfanylmethoxy]oxolan-2-yl]-2-(2-methylpropanoylamino)purin-6-yl] N,N-diphenylcarbamate.
What is the SMILES notation for [9-[(2R,5R)-5-(hydroxymethyl)-4-[(2,4,6-trimethoxyphenyl)methylsulfanylmethoxy]oxolan-2-yl]-2-(2-methylpropanoylamino)purin-6-yl] N,N-diphenylcarbamate?
The canonical SMILES for [9-[(2R,5R)-5-(hydroxymethyl)-4-[(2,4,6-trimethoxyphenyl)methylsulfanylmethoxy]oxolan-2-yl]-2-(2-methylpropanoylamino)purin-6-yl] N,N-diphenylcarbamate is COc1cc(OC)c(CSCOC2C[C@H](n3cnc4c(OC(=O)N(c5ccccc5)c5ccccc5)nc(NC(=O)C(C)C)nc43)O[C@@H]2CO)c(OC)c1.
What is the InChIKey of [9-[(2R,5R)-5-(hydroxymethyl)-4-[(2,4,6-trimethoxyphenyl)methylsulfanylmethoxy]oxolan-2-yl]-2-(2-methylpropanoylamino)purin-6-yl] N,N-diphenylcarbamate?
The InChIKey is ZOZPNNANLAEVHG-YPHBKRNWSA-N. The full InChI is InChI=1S/C38H42N6O9S/c1-23(2)35(46)41-37-40-34-33(36(42-37)53-38(47)44(24-12-8-6-9-13-24)25-14-10-7-11-15-25)39-21-43(34)32-18-30(31(19-45)52-32)51-22-54-20-27-28(49-4)16-26(48-3)17-29(27)50-5/h6-17,21,23,30-32,45H,18-20,22H2,1-5H3,(H,40,41,42,46)/t30?,31-,32-/m1/s1.
What are the key properties of [9-[(2R,5R)-5-(hydroxymethyl)-4-[(2,4,6-trimethoxyphenyl)methylsulfanylmethoxy]oxolan-2-yl]-2-(2-methylpropanoylamino)purin-6-yl] N,N-diphenylcarbamate?
[9-[(2R,5R)-5-(hydroxymethyl)-4-[(2,4,6-trimethoxyphenyl)methylsulfanylmethoxy]oxolan-2-yl]-2-(2-methylpropanoylamino)purin-6-yl] N,N-diphenylcarbamate has a molecular weight of 758.85 g/mol, XLogP of 6.34, 15 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[(2R,5R)-5-(hydroxymethyl)-4-[(2,4,6-trimethoxyphenyl)methylsulfanylmethoxy]oxolan-2-yl]-2-(2-methylpropanoylamino)purin-6-yl] N,N-diphenylcarbamate is sourced from PubChem (CID 169132159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).