(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-6-methoxypurin-9-yl]-4-fluoro-4-methyloxolan-3-ol

C54H52FN5O8 — CID 86658528

IUPAC(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-6-methoxypurin-9-yl]-4-fluoro-4-methyloxolan-3-ol
SMILESCOc1ccc(C(Nc2nc(OC)c3ncn([C@@H]4O[C@H](COC(c5ccccc5)(c5ccc(OC)cc5)c5ccc(OC)cc5)[C@@H](O)[C@@]4(C)F)c3n2)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C54H52FN5O8/c1-52(55)47(61)45(33-67-54(38-15-11-8-12-16-38,39-21-29-43(64-4)30-22-39)40-23-31-44(65-5)32-24-40)68-50(52)60-34-56-46-48(60)57-51(58-49(46)66-6)59-53(35-13-9-7-10-14-35,36-17-25-41(62-2)26-18-36)37-19-27-42(63-3)28-20-37/h7-32,34,45,47,50,61H,33H2,1-6H3,(H,57,58,59)/t45-,47-,50-,52-/m1/s1
InChIKeyDYMNFBAOPGTCLK-NBKZZDKYSA-N
MW918.04 g/mol
LogP9.27
Rot. Bonds17

About (2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-6-methoxypurin-9-yl]-4-fluoro-4-methyloxolan-3-ol

(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-6-methoxypurin-9-yl]-4-fluoro-4-methyloxolan-3-ol (PubChem CID 86658528) has the molecular formula C54H52FN5O8 and a molecular weight of 918.04 g/mol. Its IUPAC name is (2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-6-methoxypurin-9-yl]-4-fluoro-4-methyloxolan-3-ol.

Molecular Properties

Compound Name(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-6-methoxypurin-9-yl]-4-fluoro-4-methyloxolan-3-ol
PubChem CID86658528
Molecular FormulaC54H52FN5O8
Molecular Weight918.04 g/mol
Exact Mass917.38
IUPAC Name(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-6-methoxypurin-9-yl]-4-fluoro-4-methyloxolan-3-ol
SMILESCOc1ccc(C(Nc2nc(OC)c3ncn([C@@H]4O[C@H](COC(c5ccccc5)(c5ccc(OC)cc5)c5ccc(OC)cc5)[C@@H](O)[C@@]4(C)F)c3n2)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C54H52FN5O8/c1-52(55)47(61)45(33-67-54(38-15-11-8-12-16-38,39-21-29-43(64-4)30-22-39)40-23-31-44(65-5)32-24-40)68-50(52)60-34-56-46-48(60)57-51(58-49(46)66-6)59-53(35-13-9-7-10-14-35,36-17-25-41(62-2)26-18-36)37-19-27-42(63-3)28-20-37/h7-32,34,45,47,50,61H,33H2,1-6H3,(H,57,58,59)/t45-,47-,50-,52-/m1/s1
InChIKeyDYMNFBAOPGTCLK-NBKZZDKYSA-N
XLogP9.27
TPSA140.47 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500918.04
LogP ≤ 59.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-6-methoxypurin-9-yl]-4-fluoro-4-methyloxolan-3-ol with MolForge

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Related Compounds

(2R,3R,4R,5R)-2-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-5-ethyl-3-methyloxolane-3,4-diol
CID 90251449
(2S,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2-ethyl-2-fluoro-4-methyloxolane-3,4-diol
CID 118683031
(2R,3R,4R,5R)-2-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-3-ethynyl-5-(hydroxymethyl)oxolane-3,4-diol
CID 90247979
(2S,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2-ethyl-4-ethynyl-2,4-difluorooxolan-3-ol
CID 90251506
6-chloro-9-[(3R,4R,5R)-3-chloro-5-ethyl-3,4-dimethyloxolan-2-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-2-amine
CID 118595241
(3R,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-4-ethynyl-4-fluoro-2-methylideneoxolan-3-ol
CID 90248102
(2S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-4-ethynyl-2,4-difluoro-2-(hydroxymethyl)oxolan-3-ol
CID 118019528
[(2S,3S,4R,5R)-3-benzoyloxy-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-4-methyloxolan-2-yl]methyl benzoate
CID 90248045
[(2S,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-4-ethynyl-2,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-methyl-oxophosphanium
CID 118012835
(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-4-methyl-2-(phenylperoxymethyl)oxolan-3-ol
CID 118054036
(2S,3S,4R,5R)-5-[2-amino-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 134249624
[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl dihydrogen phosphate
CID 53466214

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-6-methoxypurin-9-yl]-4-fluoro-4-methyloxolan-3-ol?
The IUPAC name of (2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-6-methoxypurin-9-yl]-4-fluoro-4-methyloxolan-3-ol (CID 86658528) is (2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-6-methoxypurin-9-yl]-4-fluoro-4-methyloxolan-3-ol.
What is the SMILES notation for (2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-6-methoxypurin-9-yl]-4-fluoro-4-methyloxolan-3-ol?
The canonical SMILES for (2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-6-methoxypurin-9-yl]-4-fluoro-4-methyloxolan-3-ol is COc1ccc(C(Nc2nc(OC)c3ncn([C@@H]4O[C@H](COC(c5ccccc5)(c5ccc(OC)cc5)c5ccc(OC)cc5)[C@@H](O)[C@@]4(C)F)c3n2)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of (2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-6-methoxypurin-9-yl]-4-fluoro-4-methyloxolan-3-ol?
The InChIKey is DYMNFBAOPGTCLK-NBKZZDKYSA-N. The full InChI is InChI=1S/C54H52FN5O8/c1-52(55)47(61)45(33-67-54(38-15-11-8-12-16-38,39-21-29-43(64-4)30-22-39)40-23-31-44(65-5)32-24-40)68-50(52)60-34-56-46-48(60)57-51(58-49(46)66-6)59-53(35-13-9-7-10-14-35,36-17-25-41(62-2)26-18-36)37-19-27-42(63-3)28-20-37/h7-32,34,45,47,50,61H,33H2,1-6H3,(H,57,58,59)/t45-,47-,50-,52-/m1/s1.
What are the key properties of (2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-6-methoxypurin-9-yl]-4-fluoro-4-methyloxolan-3-ol?
(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-6-methoxypurin-9-yl]-4-fluoro-4-methyloxolan-3-ol has a molecular weight of 918.04 g/mol, XLogP of 9.27, 17 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-6-methoxypurin-9-yl]-4-fluoro-4-methyloxolan-3-ol is sourced from PubChem (CID 86658528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).