(3R,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-4-ethynyl-4-fluoro-2-methylideneoxolan-3-ol

C34H30FN5O4 — CID 90248102

IUPAC(3R,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-4-ethynyl-4-fluoro-2-methylideneoxolan-3-ol
SMILESC#C[C@@]1(F)[C@H](O)C(=C)O[C@H]1n1cnc2c(OCC)nc(NC(c3ccccc3)(c3ccccc3)c3ccc(OC)cc3)nc21
InChIInChI=1S/C34H30FN5O4/c1-5-33(35)28(41)22(3)44-31(33)40-21-36-27-29(40)37-32(38-30(27)43-6-2)39-34(23-13-9-7-10-14-23,24-15-11-8-12-16-24)25-17-19-26(42-4)20-18-25/h1,7-21,28,31,41H,3,6H2,2,4H3,(H,37,38,39)/t28-,31-,33-/m1/s1
InChIKeyDKIYXGMURROPJB-INJYMACJSA-N
MW591.64 g/mol
LogP5.38
Rot. Bonds9

About (3R,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-4-ethynyl-4-fluoro-2-methylideneoxolan-3-ol

(3R,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-4-ethynyl-4-fluoro-2-methylideneoxolan-3-ol (PubChem CID 90248102) has the molecular formula C34H30FN5O4 and a molecular weight of 591.64 g/mol. Its IUPAC name is (3R,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-4-ethynyl-4-fluoro-2-methylideneoxolan-3-ol.

Molecular Properties

Compound Name(3R,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-4-ethynyl-4-fluoro-2-methylideneoxolan-3-ol
PubChem CID90248102
Molecular FormulaC34H30FN5O4
Molecular Weight591.64 g/mol
Exact Mass591.23
IUPAC Name(3R,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-4-ethynyl-4-fluoro-2-methylideneoxolan-3-ol
SMILESC#C[C@@]1(F)[C@H](O)C(=C)O[C@H]1n1cnc2c(OCC)nc(NC(c3ccccc3)(c3ccccc3)c3ccc(OC)cc3)nc21
InChIInChI=1S/C34H30FN5O4/c1-5-33(35)28(41)22(3)44-31(33)40-21-36-27-29(40)37-32(38-30(27)43-6-2)39-34(23-13-9-7-10-14-23,24-15-11-8-12-16-24)25-17-19-26(42-4)20-18-25/h1,7-21,28,31,41H,3,6H2,2,4H3,(H,37,38,39)/t28-,31-,33-/m1/s1
InChIKeyDKIYXGMURROPJB-INJYMACJSA-N
XLogP5.38
TPSA103.55 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.64
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(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
(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)-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)-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-2-fluoro-4-methyloxolane-3,4-diol
CID 118683031
(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)-3-benzoyloxy-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-4-methyloxolan-2-yl]methyl benzoate
CID 90248045
(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
9-[(2R,4aS,6R,7R,7aS)-4a,7-difluoro-7-methyl-2-oxo-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-ethoxy-N-[(4-methoxyphenyl)-diphenylmethyl]purin-2-amine
CID 90251495
(2S,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2-ethyl-4-ethynyl-2,4-difluorooxolan-3-ol;bis([(2S,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-ethynyl-2,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-methyl-oxophosphanium);tetrakis(cyclohexyl (2S)-2-aminopropanoate);bis(6-ethoxy-9-[(2R,3S,4S,5S)-5-ethyl-3-ethynyl-3,5-difluoro-4-methyloxolan-2-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-2-amine);(2S,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-4-ethynyl-2,4-difluoro-2-(hydroxymethyl)oxolan-3-ol;[(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;[(2R,3S,4S,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-4-ethynyl-2,4-difluoro-3-methyloxolan-2-yl]methanol;[(2R,3S,4S,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-4-ethynyl-2,4-difluoro-3-methyloxolan-2-yl]methoxy-methyl-oxophosphanium
CID 159850694
2,2-dimethylpropyl (2S)-2-[[[(2R,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-3,4-dimethyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 90251570
(2R,3R,4S)-3-ethynyl-2-[5-fluoro-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-5-methylideneoxolane-3,4-diol
CID 138675396

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-4-ethynyl-4-fluoro-2-methylideneoxolan-3-ol?
The IUPAC name of (3R,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-4-ethynyl-4-fluoro-2-methylideneoxolan-3-ol (CID 90248102) is (3R,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-4-ethynyl-4-fluoro-2-methylideneoxolan-3-ol.
What is the SMILES notation for (3R,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-4-ethynyl-4-fluoro-2-methylideneoxolan-3-ol?
The canonical SMILES for (3R,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-4-ethynyl-4-fluoro-2-methylideneoxolan-3-ol is C#C[C@@]1(F)[C@H](O)C(=C)O[C@H]1n1cnc2c(OCC)nc(NC(c3ccccc3)(c3ccccc3)c3ccc(OC)cc3)nc21.
What is the InChIKey of (3R,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-4-ethynyl-4-fluoro-2-methylideneoxolan-3-ol?
The InChIKey is DKIYXGMURROPJB-INJYMACJSA-N. The full InChI is InChI=1S/C34H30FN5O4/c1-5-33(35)28(41)22(3)44-31(33)40-21-36-27-29(40)37-32(38-30(27)43-6-2)39-34(23-13-9-7-10-14-23,24-15-11-8-12-16-24)25-17-19-26(42-4)20-18-25/h1,7-21,28,31,41H,3,6H2,2,4H3,(H,37,38,39)/t28-,31-,33-/m1/s1.
What are the key properties of (3R,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-4-ethynyl-4-fluoro-2-methylideneoxolan-3-ol?
(3R,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-4-ethynyl-4-fluoro-2-methylideneoxolan-3-ol has a molecular weight of 591.64 g/mol, XLogP of 5.38, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-4-ethynyl-4-fluoro-2-methylideneoxolan-3-ol is sourced from PubChem (CID 90248102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).