9H-fluoren-9-ylmethyl N-[9-[(2S,4S,5R)-2-[(2,3-dimethoxyphenyl)-diphenylmethyl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]carbamate

C46H41N5O7 — CID 150275353

IUPAC9H-fluoren-9-ylmethyl N-[9-[(2S,4S,5R)-2-[(2,3-dimethoxyphenyl)-diphenylmethyl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]carbamate
SMILESCOc1cccc(C(c2ccccc2)(c2ccccc2)[C@]2(n3cnc4c(NC(=O)OCC5c6ccccc6-c6ccccc65)ncnc43)C[C@H](O)[C@@H](CO)O2)c1OC
InChIInChI=1S/C46H41N5O7/c1-55-38-23-13-22-36(41(38)56-2)46(29-14-5-3-6-15-29,30-16-7-4-8-17-30)45(24-37(53)39(25-52)58-45)51-28-49-40-42(47-27-48-43(40)51)50-44(54)57-26-35-33-20-11-9-18-31(33)32-19-10-12-21-34(32)35/h3-23,27-28,35,37,39,52-53H,24-26H2,1-2H3,(H,47,48,50,54)/t37-,39+,45-/m0/s1
InChIKeyGELIJYPMOBNEDN-BCUZBQPKSA-N
MW775.86 g/mol
LogP7.03
Rot. Bonds11

About 9H-fluoren-9-ylmethyl N-[9-[(2S,4S,5R)-2-[(2,3-dimethoxyphenyl)-diphenylmethyl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]carbamate

9H-fluoren-9-ylmethyl N-[9-[(2S,4S,5R)-2-[(2,3-dimethoxyphenyl)-diphenylmethyl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]carbamate (PubChem CID 150275353) has the molecular formula C46H41N5O7 and a molecular weight of 775.86 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[9-[(2S,4S,5R)-2-[(2,3-dimethoxyphenyl)-diphenylmethyl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[9-[(2S,4S,5R)-2-[(2,3-dimethoxyphenyl)-diphenylmethyl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]carbamate
PubChem CID150275353
Molecular FormulaC46H41N5O7
Molecular Weight775.86 g/mol
Exact Mass775.30
IUPAC Name9H-fluoren-9-ylmethyl N-[9-[(2S,4S,5R)-2-[(2,3-dimethoxyphenyl)-diphenylmethyl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]carbamate
SMILESCOc1cccc(C(c2ccccc2)(c2ccccc2)[C@]2(n3cnc4c(NC(=O)OCC5c6ccccc6-c6ccccc65)ncnc43)C[C@H](O)[C@@H](CO)O2)c1OC
InChIInChI=1S/C46H41N5O7/c1-55-38-23-13-22-36(41(38)56-2)46(29-14-5-3-6-15-29,30-16-7-4-8-17-30)45(24-37(53)39(25-52)58-45)51-28-49-40-42(47-27-48-43(40)51)50-44(54)57-26-35-33-20-11-9-18-31(33)32-19-10-12-21-34(32)35/h3-23,27-28,35,37,39,52-53H,24-26H2,1-2H3,(H,47,48,50,54)/t37-,39+,45-/m0/s1
InChIKeyGELIJYPMOBNEDN-BCUZBQPKSA-N
XLogP7.03
TPSA150.08 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500775.86
LogP ≤ 57.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

4-amino-1-[(2S,4S,5R)-2-[(2,3-dimethoxyphenyl)-diphenylmethyl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 90410838
2-[[(2R,3S,5S)-3-hydroxy-5-[6-(methoxyamino)purin-9-yl]-5-trityloxolan-2-yl]methoxycarbonyl]benzoic acid
CID 87149754
9H-fluoren-9-ylmethyl N-[9-[(2R,5R)-5-(deuteriomethyl)-4-hydroxyoxolan-2-yl]purin-6-yl]carbamate
CID 87103623
N-[9-[(2R,3R,4R,5R)-4-hydroxy-3-methoxy-5-(methylperoxymethyl)-2-trityloxolan-2-yl]purin-6-yl]butanamide
CID 86660148
N-[9-[(2S,4S,5R)-2-benzoyl-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 142650677
N-[9-[2-acetyl-5-[[(2,3-dimethoxyphenyl)-diphenylmethoxy]methyl]-3-hydroxypyrrolidin-1-yl]purin-6-yl]benzamide
CID 67655746
(2R,3S,4R,5R)-2-[[(2,3-dimethoxyphenyl)-diphenylmethoxy]methyl]-5-[6-[[(2,3-dimethoxyphenyl)-diphenylmethyl]amino]purin-9-yl]oxolane-3,4-diol
CID 139886209
(3R)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]butanoic acid
CID 46898631
N-[9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(hydroxymethyl)-2-[(3-methoxyphenyl)-diphenylmethyl]oxolan-2-yl]purin-6-yl]benzamide
CID 154415720
aminophosphonous acid;1-[(2S,4S,5R)-2-[bis(2-methoxyphenyl)-phenylmethyl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 67128459
N-[9-[(2R,3R,4R,5R)-5-[2-(2,3-dimethoxyphenyl)-1-hydroxy-2,2-diphenylethyl]-4-hydroxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 53249237
N-[9-[(2R,3R,4R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-fluoro-2-(hydroxymethyl)oxetan-2-yl]purin-6-yl]benzamide
CID 175033550

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[9-[(2S,4S,5R)-2-[(2,3-dimethoxyphenyl)-diphenylmethyl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[9-[(2S,4S,5R)-2-[(2,3-dimethoxyphenyl)-diphenylmethyl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]carbamate (CID 150275353) is 9H-fluoren-9-ylmethyl N-[9-[(2S,4S,5R)-2-[(2,3-dimethoxyphenyl)-diphenylmethyl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[9-[(2S,4S,5R)-2-[(2,3-dimethoxyphenyl)-diphenylmethyl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[9-[(2S,4S,5R)-2-[(2,3-dimethoxyphenyl)-diphenylmethyl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]carbamate is COc1cccc(C(c2ccccc2)(c2ccccc2)[C@]2(n3cnc4c(NC(=O)OCC5c6ccccc6-c6ccccc65)ncnc43)C[C@H](O)[C@@H](CO)O2)c1OC.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[9-[(2S,4S,5R)-2-[(2,3-dimethoxyphenyl)-diphenylmethyl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]carbamate?
The InChIKey is GELIJYPMOBNEDN-BCUZBQPKSA-N. The full InChI is InChI=1S/C46H41N5O7/c1-55-38-23-13-22-36(41(38)56-2)46(29-14-5-3-6-15-29,30-16-7-4-8-17-30)45(24-37(53)39(25-52)58-45)51-28-49-40-42(47-27-48-43(40)51)50-44(54)57-26-35-33-20-11-9-18-31(33)32-19-10-12-21-34(32)35/h3-23,27-28,35,37,39,52-53H,24-26H2,1-2H3,(H,47,48,50,54)/t37-,39+,45-/m0/s1.
What are the key properties of 9H-fluoren-9-ylmethyl N-[9-[(2S,4S,5R)-2-[(2,3-dimethoxyphenyl)-diphenylmethyl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]carbamate?
9H-fluoren-9-ylmethyl N-[9-[(2S,4S,5R)-2-[(2,3-dimethoxyphenyl)-diphenylmethyl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]carbamate has a molecular weight of 775.86 g/mol, XLogP of 7.03, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[9-[(2S,4S,5R)-2-[(2,3-dimethoxyphenyl)-diphenylmethyl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]carbamate is sourced from PubChem (CID 150275353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).