[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

C49H46FN5O8 — CID 155643437

IUPAC[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
SMILESCOc1ccc(C(O[C@@H]2[C@H](F)[C@@H](CO)O[C@H]2n2cnc3c(OC(=O)C(c4ccccc4)c4ccccc4)nc(NC(=O)C(C)C)nc32)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C49H46FN5O8/c1-30(2)44(57)53-48-52-43-41(45(54-48)62-47(58)39(31-14-8-5-9-15-31)32-16-10-6-11-17-32)51-29-55(43)46-42(40(50)38(28-56)61-46)63-49(33-18-12-7-13-19-33,34-20-24-36(59-3)25-21-34)35-22-26-37(60-4)27-23-35/h5-27,29-30,38-40,42,46,56H,28H2,1-4H3,(H,52,53,54,57)/t38-,40-,42-,46-/m1/s1
InChIKeyMTIIBAIPKPRJHL-RTQZXFCISA-N
MW851.93 g/mol
LogP7.78
Rot. Bonds15

About [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

[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 (PubChem CID 155643437) has the molecular formula C49H46FN5O8 and a molecular weight of 851.93 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID155643437
Molecular FormulaC49H46FN5O8
Molecular Weight851.93 g/mol
Exact Mass851.33
IUPAC Name[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
SMILESCOc1ccc(C(O[C@@H]2[C@H](F)[C@@H](CO)O[C@H]2n2cnc3c(OC(=O)C(c4ccccc4)c4ccccc4)nc(NC(=O)C(C)C)nc32)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C49H46FN5O8/c1-30(2)44(57)53-48-52-43-41(45(54-48)62-47(58)39(31-14-8-5-9-15-31)32-16-10-6-11-17-32)51-29-55(43)46-42(40(50)38(28-56)61-46)63-49(33-18-12-7-13-19-33,34-20-24-36(59-3)25-21-34)35-22-26-37(60-4)27-23-35/h5-27,29-30,38-40,42,46,56H,28H2,1-4H3,(H,52,53,54,57)/t38-,40-,42-,46-/m1/s1
InChIKeyMTIIBAIPKPRJHL-RTQZXFCISA-N
XLogP7.78
TPSA156.15 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500851.93
LogP ≤ 57.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[9-[3-[bis(4-methoxyphenyl)-phenylmethoxy]-4,5-bis(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 153293727
N-[9-[(2R,4S,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 155627837
[9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2-(2-methylpropanoylamino)purin-6-yl] N,N-diphenylcarbamate
CID 4979330
N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-[tri(propan-2-yl)silyloxymethoxy]oxolan-2-yl]-2-[(2-methoxyacetyl)amino]purin-6-yl]-2-methylpropanamide
CID 101377933
[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
[(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
[(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
N-[6-amino-9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]purin-2-yl]-2-methylpropanamide
CID 90477183
[(2S,3R,4R,5R)-3-azido-4-(1,1-difluoro-2-methoxyethoxy)-5-[2-(2-methylpropanoylamino)-6-phenylmethoxypurin-9-yl]oxolan-2-yl]methyl 2-methylpropanoate
CID 154620989
N-[9-[(2R,3R,4R)-5-(aminomethyl)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-methyloxolan-2-yl]purin-6-yl]benzamide
CID 158619840
N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-(2-tritylsulfanylethoxy)oxolan-2-yl]purin-6-yl]-2-methylpropanamide
CID 11320559
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 [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is COc1ccc(C(O[C@@H]2[C@H](F)[C@@H](CO)O[C@H]2n2cnc3c(OC(=O)C(c4ccccc4)c4ccccc4)nc(NC(=O)C(C)C)nc32)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of [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?
The InChIKey is MTIIBAIPKPRJHL-RTQZXFCISA-N. The full InChI is InChI=1S/C49H46FN5O8/c1-30(2)44(57)53-48-52-43-41(45(54-48)62-47(58)39(31-14-8-5-9-15-31)32-16-10-6-11-17-32)51-29-55(43)46-42(40(50)38(28-56)61-46)63-49(33-18-12-7-13-19-33,34-20-24-36(59-3)25-21-34)35-22-26-37(60-4)27-23-35/h5-27,29-30,38-40,42,46,56H,28H2,1-4H3,(H,52,53,54,57)/t38-,40-,42-,46-/m1/s1.
What are the key properties of [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?
[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 has a molecular weight of 851.93 g/mol, XLogP of 7.78, 15 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 155643437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).