(2S,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2-ethyl-2-fluoro-4-methyloxolane-3,4-diol

C34H36FN5O5 — CID 118683031

IUPAC(2S,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2-ethyl-2-fluoro-4-methyloxolane-3,4-diol
SMILESCCOc1nc(NC(c2ccccc2)(c2ccccc2)c2ccc(OC)cc2)nc2c1ncn2[C@@H]1O[C@](F)(CC)[C@@H](O)[C@@]1(C)O
InChIInChI=1S/C34H36FN5O5/c1-5-33(35)29(41)32(3,42)30(45-33)40-21-36-26-27(40)37-31(38-28(26)44-6-2)39-34(22-13-9-7-10-14-22,23-15-11-8-12-16-23)24-17-19-25(43-4)20-18-24/h7-21,29-30,41-42H,5-6H2,1-4H3,(H,37,38,39)/t29-,30+,32+,33+/m0/s1
InChIKeyJOZZUDWDZLXTPR-GITOVDKFSA-N
MW613.69 g/mol
LogP5.35
Rot. Bonds10

About (2S,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2-ethyl-2-fluoro-4-methyloxolane-3,4-diol

(2S,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2-ethyl-2-fluoro-4-methyloxolane-3,4-diol (PubChem CID 118683031) has the molecular formula C34H36FN5O5 and a molecular weight of 613.69 g/mol. Its IUPAC name is (2S,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2-ethyl-2-fluoro-4-methyloxolane-3,4-diol.

Molecular Properties

Compound Name(2S,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2-ethyl-2-fluoro-4-methyloxolane-3,4-diol
PubChem CID118683031
Molecular FormulaC34H36FN5O5
Molecular Weight613.69 g/mol
Exact Mass613.27
IUPAC Name(2S,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2-ethyl-2-fluoro-4-methyloxolane-3,4-diol
SMILESCCOc1nc(NC(c2ccccc2)(c2ccccc2)c2ccc(OC)cc2)nc2c1ncn2[C@@H]1O[C@](F)(CC)[C@@H](O)[C@@]1(C)O
InChIInChI=1S/C34H36FN5O5/c1-5-33(35)29(41)32(3,42)30(45-33)40-21-36-26-27(40)37-31(38-28(26)44-6-2)39-34(22-13-9-7-10-14-22,23-15-11-8-12-16-23)24-17-19-25(43-4)20-18-24/h7-21,29-30,41-42H,5-6H2,1-4H3,(H,37,38,39)/t29-,30+,32+,33+/m0/s1
InChIKeyJOZZUDWDZLXTPR-GITOVDKFSA-N
XLogP5.35
TPSA123.78 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.69
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2S,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2-ethyl-2-fluoro-4-methyloxolane-3,4-diol with MolForge

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Launch Full Analysis

Related Compounds

Cgs 24012
CID 10391971
O(6)-benzyl-2'-deoxyguanosine
CID 125392
N6-methoxy-2-[(4-methoxyphenyl)ethynyl]adenosine
CID 10320311
(2R,3R,4S,5R)-2-[6-amino-2-[(2E)-2-[[3,4-bis(phenylmethoxy)phenyl]methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 155535230
SC-46267
CID 154341
Adenosine, N-benzoyl-5'-O-(bis(4-methoxyphenyl)phenylmethyl)-2'-deoxy-
CID 2724489
2-{6-Amino-2-[2-(4-methoxy-phenyl)-ethylamino]-purin-9-yl}-5-hydroxymethyl-tetrahydro-furan-3,4-diol
CID 10669580
(2R,3R,4S,5R)-2-[6-amino-8-[[3-(4-hydroxybutoxy)-4-phenylphenyl]methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 11613505
N-(1,2,3,4-Tetrahydro-7-methoxy-1-naphthalenyl)adenosine
CID 14348656
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)amino]purin-9-yl]oxolane-3,4-diol
CID 14348663
(2R,3S,4R)-2-(hydroxymethyl)-5-[6-(4-methoxyphenyl)purin-9-yl]oxolane-3,4-diol
CID 46874231
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[(1R,2R)-2-[(3-methoxyphenyl)methoxy]cyclopentyl]amino]purin-9-yl]oxolane-3,4-diol
CID 67431601

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2-ethyl-2-fluoro-4-methyloxolane-3,4-diol?
The IUPAC name of (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) is (2S,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2-ethyl-2-fluoro-4-methyloxolane-3,4-diol.
What is the SMILES notation for (2S,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2-ethyl-2-fluoro-4-methyloxolane-3,4-diol?
The canonical SMILES for (2S,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2-ethyl-2-fluoro-4-methyloxolane-3,4-diol is CCOc1nc(NC(c2ccccc2)(c2ccccc2)c2ccc(OC)cc2)nc2c1ncn2[C@@H]1O[C@](F)(CC)[C@@H](O)[C@@]1(C)O.
What is the InChIKey of (2S,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2-ethyl-2-fluoro-4-methyloxolane-3,4-diol?
The InChIKey is JOZZUDWDZLXTPR-GITOVDKFSA-N. The full InChI is InChI=1S/C34H36FN5O5/c1-5-33(35)29(41)32(3,42)30(45-33)40-21-36-26-27(40)37-31(38-28(26)44-6-2)39-34(22-13-9-7-10-14-22,23-15-11-8-12-16-23)24-17-19-25(43-4)20-18-24/h7-21,29-30,41-42H,5-6H2,1-4H3,(H,37,38,39)/t29-,30+,32+,33+/m0/s1.
What are the key properties of (2S,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2-ethyl-2-fluoro-4-methyloxolane-3,4-diol?
(2S,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2-ethyl-2-fluoro-4-methyloxolane-3,4-diol has a molecular weight of 613.69 g/mol, XLogP of 5.35, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2-ethyl-2-fluoro-4-methyloxolane-3,4-diol is sourced from PubChem (CID 118683031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).