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

C76H74F2N10O7 — CID 163747444

IUPAC9-[(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
SMILESC.CC[C@H]1O[C@@H](n2cnc3c(NC(c4ccccc4)(c4ccccc4)c4ccccc4)ncnc32)C(OCc2ccc(OC)cc2)[C@H]1F.COc1ccc(COC2[C@@H](F)[C@@H](CO)O[C@H]2n2cnc3c(NC(c4ccccc4)(c4ccccc4)c4ccccc4)ncnc32)cc1
InChIInChI=1S/C38H36FN5O3.C37H34FN5O4.CH4/c1-3-31-32(39)34(46-23-26-19-21-30(45-2)22-20-26)37(47-31)44-25-42-33-35(40-24-41-36(33)44)43-38(27-13-7-4-8-14-27,28-15-9-5-10-16-28)29-17-11-6-12-18-29;1-45-29-19-17-25(18-20-29)22-46-33-31(38)30(21-44)47-36(33)43-24-41-32-34(39-23-40-35(32)43)42-37(26-11-5-2-6-12-26,27-13-7-3-8-14-27)28-15-9-4-10-16-28;/h4-22,24-25,31-32,34,37H,3,23H2,1-2H3,(H,40,41,43);2-20,23-24,30-31,33,36,44H,21-22H2,1H3,(H,39,40,42);1H4/t31-,32+,34?,37-;30-,31+,33?,36-;/m11./s1
InChIKeyLNBJJTJOLWSAGV-PZZCGKSVSA-N
MW1277.49 g/mol
LogP14.16
Rot. Bonds22

About 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

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 (PubChem CID 163747444) has the molecular formula C76H74F2N10O7 and a molecular weight of 1277.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-[(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
PubChem CID163747444
Molecular FormulaC76H74F2N10O7
Molecular Weight1277.49 g/mol
Exact Mass1276.57
IUPAC Name9-[(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
SMILESC.CC[C@H]1O[C@@H](n2cnc3c(NC(c4ccccc4)(c4ccccc4)c4ccccc4)ncnc32)C(OCc2ccc(OC)cc2)[C@H]1F.COc1ccc(COC2[C@@H](F)[C@@H](CO)O[C@H]2n2cnc3c(NC(c4ccccc4)(c4ccccc4)c4ccccc4)ncnc32)cc1
InChIInChI=1S/C38H36FN5O3.C37H34FN5O4.CH4/c1-3-31-32(39)34(46-23-26-19-21-30(45-2)22-20-26)37(47-31)44-25-42-33-35(40-24-41-36(33)44)43-38(27-13-7-4-8-14-27,28-15-9-5-10-16-28)29-17-11-6-12-18-29;1-45-29-19-17-25(18-20-29)22-46-33-31(38)30(21-44)47-36(33)43-24-41-32-34(39-23-40-35(32)43)42-37(26-11-5-2-6-12-26,27-13-7-3-8-14-27)28-15-9-4-10-16-28;/h4-22,24-25,31-32,34,37H,3,23H2,1-2H3,(H,40,41,43);2-20,23-24,30-31,33,36,44H,21-22H2,1H3,(H,39,40,42);1H4/t31-,32+,34?,37-;30-,31+,33?,36-;/m11./s1
InChIKeyLNBJJTJOLWSAGV-PZZCGKSVSA-N
XLogP14.16
TPSA186.87 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds22
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001277.49
LogP ≤ 514.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

9-[(2R,4S,5R)-5-ethyl-4-fluoro-3-[(4-methoxyphenyl)methoxy]oxolan-2-yl]-N-tritylpurin-6-amine
CID 159359412
tris[2-[(2R,3S,4S,5R)-3-fluoro-4-[(4-methoxyphenyl)methoxy]-5-[6-(tritylamino)purin-9-yl]oxolan-2-yl]-1,3-diphenylpropan-2-yl] phosphate
CID 154698101
9-[(2R,5R)-5-ethyl-3,4-dimethyloxolan-2-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-6-amine
CID 59637536
(2S,3S,5R)-2-(hydroxymethyl)-5-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]oxolan-3-ol
CID 21338227
9-[(2R,3R,4R,5R)-4-azido-3-ethoxy-5-ethyloxolan-2-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-6-amine
CID 158524872
[(2R,4S,5R)-4-acetyloxy-2-(hydroxymethyl)-5-[6-(tritylamino)purin-9-yl]oxolan-3-yl] acetate
CID 153285900
[(2R,4S,5R)-3,4-dimethoxy-5-[6-(tritylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxy-oxophosphanium
CID 153285987
N-[9-[(2R,4S,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 155627837
[(2R,3R,4R,5R)-3,4-di(propanoyloxy)-5-[6-(tritylamino)purin-9-yl]oxolan-2-yl]methyl propanoate
CID 102187641
[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[(4-methoxyphenyl)methoxy]oxolan-3-yl] dibenzyl phosphate
CID 10898411
N-[9-[(2R,3R,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-3-[(4-methoxyphenyl)methoxy]oxolan-2-yl]purin-6-yl]benzamide
CID 102410891
(2R,3S,4S,5R)-2-(hydroxymethyl)-5-[6-[(4-methoxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 121398032

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.CC[C@H]1O[C@@H](n2cnc3c(NC(c4ccccc4)(c4ccccc4)c4ccccc4)ncnc32)C(OCc2ccc(OC)cc2)[C@H]1F.COc1ccc(COC2[C@@H](F)[C@@H](CO)O[C@H]2n2cnc3c(NC(c4ccccc4)(c4ccccc4)c4ccccc4)ncnc32)cc1.
What is the InChIKey of 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?
The InChIKey is LNBJJTJOLWSAGV-PZZCGKSVSA-N. The full InChI is InChI=1S/C38H36FN5O3.C37H34FN5O4.CH4/c1-3-31-32(39)34(46-23-26-19-21-30(45-2)22-20-26)37(47-31)44-25-42-33-35(40-24-41-36(33)44)43-38(27-13-7-4-8-14-27,28-15-9-5-10-16-28)29-17-11-6-12-18-29;1-45-29-19-17-25(18-20-29)22-46-33-31(38)30(21-44)47-36(33)43-24-41-32-34(39-23-40-35(32)43)42-37(26-11-5-2-6-12-26,27-13-7-3-8-14-27)28-15-9-4-10-16-28;/h4-22,24-25,31-32,34,37H,3,23H2,1-2H3,(H,40,41,43);2-20,23-24,30-31,33,36,44H,21-22H2,1H3,(H,39,40,42);1H4/t31-,32+,34?,37-;30-,31+,33?,36-;/m11./s1.
What are the key properties of 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?
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 has a molecular weight of 1277.49 g/mol, XLogP of 14.16, 22 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163747444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).