(2R,3S,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-imidazo[2,1-f]purin-3-yloxolane-3,4-diol

C33H31N5O6 — CID 135368424

IUPAC(2R,3S,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-imidazo[2,1-f]purin-3-yloxolane-3,4-diol
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c3ncn3ccnc43)[C@H](O)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C33H31N5O6/c1-41-24-12-8-22(9-13-24)33(21-6-4-3-5-7-21,23-10-14-25(42-2)15-11-23)43-18-26-28(39)29(40)32(44-26)38-20-35-27-30-34-16-17-37(30)19-36-31(27)38/h3-17,19-20,26,28-29,32,39-40H,18H2,1-2H3/t26-,28-,29-,32-/m1/s1
InChIKeyIMIMWQUJBGYFMP-DWCTZGTLSA-N
MW593.64 g/mol
LogP3.72
Rot. Bonds9

About (2R,3S,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-imidazo[2,1-f]purin-3-yloxolane-3,4-diol

(2R,3S,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-imidazo[2,1-f]purin-3-yloxolane-3,4-diol (PubChem CID 135368424) has the molecular formula C33H31N5O6 and a molecular weight of 593.64 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-imidazo[2,1-f]purin-3-yloxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-imidazo[2,1-f]purin-3-yloxolane-3,4-diol
PubChem CID135368424
Molecular FormulaC33H31N5O6
Molecular Weight593.64 g/mol
Exact Mass593.23
IUPAC Name(2R,3S,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-imidazo[2,1-f]purin-3-yloxolane-3,4-diol
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c3ncn3ccnc43)[C@H](O)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C33H31N5O6/c1-41-24-12-8-22(9-13-24)33(21-6-4-3-5-7-21,23-10-14-25(42-2)15-11-23)43-18-26-28(39)29(40)32(44-26)38-20-35-27-30-34-16-17-37(30)19-36-31(27)38/h3-17,19-20,26,28-29,32,39-40H,18H2,1-2H3/t26-,28-,29-,32-/m1/s1
InChIKeyIMIMWQUJBGYFMP-DWCTZGTLSA-N
XLogP3.72
TPSA125.39 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.64
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2R,3S,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-imidazo[2,1-f]purin-3-yloxolane-3,4-diol with MolForge

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Related Compounds

9-[(2S,3S,4S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one
CID 136918250
(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-5-(6-methylpurin-9-yl)oxolan-3-ol
CID 134322341
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[(3-methoxyphenyl)-diphenylmethoxy]methyl]oxolane-3,4-diol
CID 23543114
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[(3-methoxyphenyl)-(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]pyrimidin-2-one
CID 122446943
9-[3,4-dihydroxy-5-(trityloxymethyl)oxolan-2-yl]-1-propylpurin-6-one
CID 73236688
(2R,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-ol
CID 67203435
N-[9-[(2R,3S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 99650396
N'-[9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-2-[methyl-[(2,2,2-trifluoroacetyl)amino]amino]purin-6-yl]-2,2,2-trifluoro-N'-methylacetohydrazide
CID 71546076
4-amino-1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one
CID 14410867
N-[9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-3-hydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 172642379
N-[9-[(2R,3S,4R,5R)-3-hydroxy-4-iodo-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]purin-6-yl]benzamide
CID 14805360
N-[9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-4-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 127258200

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-imidazo[2,1-f]purin-3-yloxolane-3,4-diol?
The IUPAC name of (2R,3S,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-imidazo[2,1-f]purin-3-yloxolane-3,4-diol (CID 135368424) is (2R,3S,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-imidazo[2,1-f]purin-3-yloxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-imidazo[2,1-f]purin-3-yloxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-imidazo[2,1-f]purin-3-yloxolane-3,4-diol is COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c3ncn3ccnc43)[C@H](O)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of (2R,3S,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-imidazo[2,1-f]purin-3-yloxolane-3,4-diol?
The InChIKey is IMIMWQUJBGYFMP-DWCTZGTLSA-N. The full InChI is InChI=1S/C33H31N5O6/c1-41-24-12-8-22(9-13-24)33(21-6-4-3-5-7-21,23-10-14-25(42-2)15-11-23)43-18-26-28(39)29(40)32(44-26)38-20-35-27-30-34-16-17-37(30)19-36-31(27)38/h3-17,19-20,26,28-29,32,39-40H,18H2,1-2H3/t26-,28-,29-,32-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-imidazo[2,1-f]purin-3-yloxolane-3,4-diol?
(2R,3S,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-imidazo[2,1-f]purin-3-yloxolane-3,4-diol has a molecular weight of 593.64 g/mol, XLogP of 3.72, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-imidazo[2,1-f]purin-3-yloxolane-3,4-diol is sourced from PubChem (CID 135368424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).