[(2R,3R,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluoro-5-[2-fluoro-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2-prop-1-en-2-yloxolan-2-yl]methanol

C39H45F2N5O4Si — CID 175934698

IUPAC[(2R,3R,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluoro-5-[2-fluoro-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2-prop-1-en-2-yloxolan-2-yl]methanol
SMILESC=C(C)[C@]1(CO)O[C@@H](n2cnc3c(NC(c4ccccc4)(c4ccccc4)c4ccc(OC)cc4)nc(F)nc32)[C@@H](F)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C39H45F2N5O4Si/c1-25(2)38(23-47)32(50-51(7,8)37(3,4)5)30(40)35(49-38)46-24-42-31-33(43-36(41)44-34(31)46)45-39(26-15-11-9-12-16-26,27-17-13-10-14-18-27)28-19-21-29(48-6)22-20-28/h9-22,24,30,32,35,47H,1,23H2,2-8H3,(H,43,44,45)/t30-,32-,35+,38-/m0/s1
InChIKeyKDJXGEPWNPZLKU-SIKYIWRJSA-N
MW713.90 g/mol
LogP7.94
Rot. Bonds11

About [(2R,3R,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluoro-5-[2-fluoro-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2-prop-1-en-2-yloxolan-2-yl]methanol

[(2R,3R,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluoro-5-[2-fluoro-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2-prop-1-en-2-yloxolan-2-yl]methanol (PubChem CID 175934698) has the molecular formula C39H45F2N5O4Si and a molecular weight of 713.90 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluoro-5-[2-fluoro-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2-prop-1-en-2-yloxolan-2-yl]methanol.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluoro-5-[2-fluoro-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2-prop-1-en-2-yloxolan-2-yl]methanol
PubChem CID175934698
Molecular FormulaC39H45F2N5O4Si
Molecular Weight713.90 g/mol
Exact Mass713.32
IUPAC Name[(2R,3R,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluoro-5-[2-fluoro-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2-prop-1-en-2-yloxolan-2-yl]methanol
SMILESC=C(C)[C@]1(CO)O[C@@H](n2cnc3c(NC(c4ccccc4)(c4ccccc4)c4ccc(OC)cc4)nc(F)nc32)[C@@H](F)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C39H45F2N5O4Si/c1-25(2)38(23-47)32(50-51(7,8)37(3,4)5)30(40)35(49-38)46-24-42-31-33(43-36(41)44-34(31)46)45-39(26-15-11-9-12-16-26,27-17-13-10-14-18-27)28-19-21-29(48-6)22-20-28/h9-22,24,30,32,35,47H,1,23H2,2-8H3,(H,43,44,45)/t30-,32-,35+,38-/m0/s1
InChIKeyKDJXGEPWNPZLKU-SIKYIWRJSA-N
XLogP7.94
TPSA103.55 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.90
LogP ≤ 57.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

9-[(2R,3S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluorooxolan-2-yl]-2-fluoro-N-[(4-methoxyphenyl)-diphenylmethyl]purin-6-amine
CID 169068367
9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one
CID 136635712
(2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-fluoro-5-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-6-oxo-1H-purin-9-yl]oxolane-2-carbonitrile
CID 175677745
9-[(2R,3S,4R)-3-fluoro-5,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one
CID 174114286
(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
9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-isocyanooxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one
CID 140610559
2-[(2R,3S,4R,5R)-4-(2-carboxyphenyl)-4-ethynyl-2-fluoro-5-[2-fluoro-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2-(iodomethyl)oxolan-3-yl]benzoic acid
CID 151235967
[(2S,3S,4R,5R)-3,4-dibenzoyloxy-4-ethynyl-2-fluoro-5-[2-fluoro-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]oxolan-2-yl]methyl benzoate
CID 134249549
[(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-3-hydroxyoxolan-2-yl]methyl 2-propylpentanoate
CID 166508179
N-[bis(4-methoxyphenyl)-phenylmethyl]-9-[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-2-dimethoxyphosphorylethenyl]oxolan-2-yl]purin-6-amine
CID 59637401
N-[9-[(2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-5,5-bis(hydroxymethyl)oxolan-2-yl]-6-(methylamino)purin-2-yl]-2-methylpropanamide
CID 140833331
9-[(2R,4S,5R)-5-ethyl-4-fluoro-3-[(4-methoxyphenyl)methoxy]oxolan-2-yl]-N-tritylpurin-6-amine;[(2R,3S,5R)-3-fluoro-4-[(4-methoxyphenyl)methoxy]-5-[6-(tritylamino)purin-9-yl]oxolan-2-yl]methanol;methane
CID 163747444

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluoro-5-[2-fluoro-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2-prop-1-en-2-yloxolan-2-yl]methanol?
The IUPAC name of [(2R,3R,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluoro-5-[2-fluoro-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2-prop-1-en-2-yloxolan-2-yl]methanol (CID 175934698) is [(2R,3R,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluoro-5-[2-fluoro-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2-prop-1-en-2-yloxolan-2-yl]methanol.
What is the SMILES notation for [(2R,3R,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluoro-5-[2-fluoro-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2-prop-1-en-2-yloxolan-2-yl]methanol?
The canonical SMILES for [(2R,3R,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluoro-5-[2-fluoro-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2-prop-1-en-2-yloxolan-2-yl]methanol is C=C(C)[C@]1(CO)O[C@@H](n2cnc3c(NC(c4ccccc4)(c4ccccc4)c4ccc(OC)cc4)nc(F)nc32)[C@@H](F)[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(2R,3R,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluoro-5-[2-fluoro-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2-prop-1-en-2-yloxolan-2-yl]methanol?
The InChIKey is KDJXGEPWNPZLKU-SIKYIWRJSA-N. The full InChI is InChI=1S/C39H45F2N5O4Si/c1-25(2)38(23-47)32(50-51(7,8)37(3,4)5)30(40)35(49-38)46-24-42-31-33(43-36(41)44-34(31)46)45-39(26-15-11-9-12-16-26,27-17-13-10-14-18-27)28-19-21-29(48-6)22-20-28/h9-22,24,30,32,35,47H,1,23H2,2-8H3,(H,43,44,45)/t30-,32-,35+,38-/m0/s1.
What are the key properties of [(2R,3R,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluoro-5-[2-fluoro-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2-prop-1-en-2-yloxolan-2-yl]methanol?
[(2R,3R,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluoro-5-[2-fluoro-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2-prop-1-en-2-yloxolan-2-yl]methanol has a molecular weight of 713.90 g/mol, XLogP of 7.94, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluoro-5-[2-fluoro-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2-prop-1-en-2-yloxolan-2-yl]methanol is sourced from PubChem (CID 175934698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).