2-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]-2-[bis(4-methoxyphenyl)-phenylmethoxy]-1-phenylethanone

C41H41N5O8 — CID 21356197

IUPAC2-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]-2-[bis(4-methoxyphenyl)-phenylmethoxy]-1-phenylethanone
SMILESCOCCO[C@@H]1[C@H](O)[C@@H](C(OC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)C(=O)c2ccccc2)O[C@H]1n1cnc2c(N)ncnc21
InChIInChI=1S/C41H41N5O8/c1-49-22-23-52-37-34(48)35(53-40(37)46-25-45-32-38(42)43-24-44-39(32)46)36(33(47)26-10-6-4-7-11-26)54-41(27-12-8-5-9-13-27,28-14-18-30(50-2)19-15-28)29-16-20-31(51-3)21-17-29/h4-21,24-25,34-37,40,48H,22-23H2,1-3H3,(H2,42,43,44)/t34-,35+,36?,37-,40-/m1/s1
InChIKeyMKYJZNKRIPUVPU-KCUNIUSQSA-N
MW731.81 g/mol
LogP4.98
Rot. Bonds15

About 2-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]-2-[bis(4-methoxyphenyl)-phenylmethoxy]-1-phenylethanone

2-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]-2-[bis(4-methoxyphenyl)-phenylmethoxy]-1-phenylethanone (PubChem CID 21356197) has the molecular formula C41H41N5O8 and a molecular weight of 731.81 g/mol. Its IUPAC name is 2-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]-2-[bis(4-methoxyphenyl)-phenylmethoxy]-1-phenylethanone.

Molecular Properties

Compound Name2-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]-2-[bis(4-methoxyphenyl)-phenylmethoxy]-1-phenylethanone
PubChem CID21356197
Molecular FormulaC41H41N5O8
Molecular Weight731.81 g/mol
Exact Mass731.30
IUPAC Name2-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]-2-[bis(4-methoxyphenyl)-phenylmethoxy]-1-phenylethanone
SMILESCOCCO[C@@H]1[C@H](O)[C@@H](C(OC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)C(=O)c2ccccc2)O[C@H]1n1cnc2c(N)ncnc21
InChIInChI=1S/C41H41N5O8/c1-49-22-23-52-37-34(48)35(53-40(37)46-25-45-32-38(42)43-24-44-39(32)46)36(33(47)26-10-6-4-7-11-26)54-41(27-12-8-5-9-13-27,28-14-18-30(50-2)19-15-28)29-16-20-31(51-3)21-17-29/h4-21,24-25,34-37,40,48H,22-23H2,1-3H3,(H2,42,43,44)/t34-,35+,36?,37-,40-/m1/s1
InChIKeyMKYJZNKRIPUVPU-KCUNIUSQSA-N
XLogP4.98
TPSA162.30 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.81
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

2-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]-2-[bis(4-methoxyphenyl)-phenylmethoxy]-1-phenylethanone
CID 118953083
4-amino-1-[(2R,3R,4R,5S)-5-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-2-oxo-2-phenylethyl]-4-hydroxy-3-(2-methoxyethoxy)oxolan-2-yl]pyrimidin-2-one
CID 21356198
(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[1-[bis(4-methoxyphenyl)-phenylmethoxy]hexyl]-4-methoxyoxolan-3-ol
CID 67084794
3-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-2-oxo-2-phenylethyl]-4-(trifluoromethoxy)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 21307648
[1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-oxo-2-phenylethyl] benzoate
CID 22845156
N-[3-[(2R,3R,4R,5S)-2-(4-amino-2-oxopyrimidin-1-yl)-5-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-2-oxo-2-phenylethyl]-4-hydroxyoxolan-3-yl]oxypropyl]-2,2,2-trifluoroacetamide
CID 87921579
3-[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-2-oxopropyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-3-yl]oxymethoxy]propanenitrile
CID 67279415
(2S,3R,5S)-5-(6-aminopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-ol
CID 124929697
[(2S,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl] 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 118074001
N-[9-[(2R,3S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 99650396
[1-[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-4-methoxyoxolan-2-yl]-2,2-bis(4-methoxyphenyl)-2-phenylethyl] benzoate
CID 18395031
3-[(2R,5R)-2-(6-acetamidopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl]oxy-N-methylpropanamide
CID 70994804

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]-2-[bis(4-methoxyphenyl)-phenylmethoxy]-1-phenylethanone?
The IUPAC name of 2-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]-2-[bis(4-methoxyphenyl)-phenylmethoxy]-1-phenylethanone (CID 21356197) is 2-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]-2-[bis(4-methoxyphenyl)-phenylmethoxy]-1-phenylethanone.
What is the SMILES notation for 2-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]-2-[bis(4-methoxyphenyl)-phenylmethoxy]-1-phenylethanone?
The canonical SMILES for 2-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]-2-[bis(4-methoxyphenyl)-phenylmethoxy]-1-phenylethanone is COCCO[C@@H]1[C@H](O)[C@@H](C(OC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)C(=O)c2ccccc2)O[C@H]1n1cnc2c(N)ncnc21.
What is the InChIKey of 2-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]-2-[bis(4-methoxyphenyl)-phenylmethoxy]-1-phenylethanone?
The InChIKey is MKYJZNKRIPUVPU-KCUNIUSQSA-N. The full InChI is InChI=1S/C41H41N5O8/c1-49-22-23-52-37-34(48)35(53-40(37)46-25-45-32-38(42)43-24-44-39(32)46)36(33(47)26-10-6-4-7-11-26)54-41(27-12-8-5-9-13-27,28-14-18-30(50-2)19-15-28)29-16-20-31(51-3)21-17-29/h4-21,24-25,34-37,40,48H,22-23H2,1-3H3,(H2,42,43,44)/t34-,35+,36?,37-,40-/m1/s1.
What are the key properties of 2-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]-2-[bis(4-methoxyphenyl)-phenylmethoxy]-1-phenylethanone?
2-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]-2-[bis(4-methoxyphenyl)-phenylmethoxy]-1-phenylethanone has a molecular weight of 731.81 g/mol, XLogP of 4.98, 15 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]-2-[bis(4-methoxyphenyl)-phenylmethoxy]-1-phenylethanone is sourced from PubChem (CID 21356197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).