tert-butyl N-[9-[(1S,3S,4S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-formyl-2-methylidenecyclopentyl]purin-6-yl]carbamate

C60H59N5O9 — CID 156903588

IUPACtert-butyl N-[9-[(1S,3S,4S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-formyl-2-methylidenecyclopentyl]purin-6-yl]carbamate
SMILESC=C1[C@@H](n2cnc3c(NC(=O)OC(C)(C)C)ncnc32)C[C@H](OC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)[C@@]1(C=O)COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1
InChIInChI=1S/C60H59N5O9/c1-40-51(65-39-63-53-54(61-38-62-55(53)65)64-56(67)74-57(2,3)4)35-52(73-60(42-17-13-10-14-18-42,45-23-31-49(70-7)32-24-45)46-25-33-50(71-8)34-26-46)58(40,36-66)37-72-59(41-15-11-9-12-16-41,43-19-27-47(68-5)28-20-43)44-21-29-48(69-6)30-22-44/h9-34,36,38-39,51-52H,1,35,37H2,2-8H3,(H,61,62,64,67)/t51-,52-,58-/m0/s1
InChIKeyOWOHELNCEPLLKQ-OTHCAXSJSA-N
MW994.16 g/mol
LogP11.28
Rot. Bonds18

About tert-butyl N-[9-[(1S,3S,4S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-formyl-2-methylidenecyclopentyl]purin-6-yl]carbamate

tert-butyl N-[9-[(1S,3S,4S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-formyl-2-methylidenecyclopentyl]purin-6-yl]carbamate (PubChem CID 156903588) has the molecular formula C60H59N5O9 and a molecular weight of 994.16 g/mol. Its IUPAC name is tert-butyl N-[9-[(1S,3S,4S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-formyl-2-methylidenecyclopentyl]purin-6-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[9-[(1S,3S,4S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-formyl-2-methylidenecyclopentyl]purin-6-yl]carbamate
PubChem CID156903588
Molecular FormulaC60H59N5O9
Molecular Weight994.16 g/mol
Exact Mass993.43
IUPAC Nametert-butyl N-[9-[(1S,3S,4S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-formyl-2-methylidenecyclopentyl]purin-6-yl]carbamate
SMILESC=C1[C@@H](n2cnc3c(NC(=O)OC(C)(C)C)ncnc32)C[C@H](OC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)[C@@]1(C=O)COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1
InChIInChI=1S/C60H59N5O9/c1-40-51(65-39-63-53-54(61-38-62-55(53)65)64-56(67)74-57(2,3)4)35-52(73-60(42-17-13-10-14-18-42,45-23-31-49(70-7)32-24-45)46-25-33-50(71-8)34-26-46)58(40,36-66)37-72-59(41-15-11-9-12-16-41,43-19-27-47(68-5)28-20-43)44-21-29-48(69-6)30-22-44/h9-34,36,38-39,51-52H,1,35,37H2,2-8H3,(H,61,62,64,67)/t51-,52-,58-/m0/s1
InChIKeyOWOHELNCEPLLKQ-OTHCAXSJSA-N
XLogP11.28
TPSA154.38 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500994.16
LogP ≤ 511.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze tert-butyl N-[9-[(1S,3S,4S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-formyl-2-methylidenecyclopentyl]purin-6-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[9-[(1S,3R,4S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-ethenyl-2-methylidenecyclopentyl]purin-6-yl]carbamate
CID 156903656
tert-butyl N-[9-[(2R,3R,4S,5S)-3-ethynyl-5-fluoro-3,4-dihydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]purin-6-yl]carbamate
CID 138675370
N-[9-[(1R,2S,3S)-2-(hydroxymethyl)-3-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-4-methylidenecyclobutyl]purin-6-yl]benzamide
CID 150293364
(2S)-2-[4-ethynyl-2-fluoro-4-hydroxy-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]oxolan-3-yl]dodecanoic acid
CID 134249241
N-[9-[3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]cyclopentyl]purin-6-yl]benzamide
CID 14254918
N-[9-[(2R,4S,5S)-4-amino-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]purin-6-yl]benzamide
CID 102034311
N-[9-[(2R,3R,4R)-5-(aminomethyl)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-methyloxolan-2-yl]purin-6-yl]benzamide
CID 158619840
N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[fluoro(methyl)phosphoryl]oxyoxolan-2-yl]purin-6-yl]benzamide
CID 10628795
N-[9-[(2R,3R,4S)-3,4-bis[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxetan-2-yl]purin-6-yl]benzamide
CID 10463457
N-[9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-4-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 127258200
N-[9-[(2R,4S,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 155627837
N-[9-[(2R,3S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 99650396

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[9-[(1S,3S,4S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-formyl-2-methylidenecyclopentyl]purin-6-yl]carbamate?
The IUPAC name of tert-butyl N-[9-[(1S,3S,4S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-formyl-2-methylidenecyclopentyl]purin-6-yl]carbamate (CID 156903588) is tert-butyl N-[9-[(1S,3S,4S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-formyl-2-methylidenecyclopentyl]purin-6-yl]carbamate.
What is the SMILES notation for tert-butyl N-[9-[(1S,3S,4S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-formyl-2-methylidenecyclopentyl]purin-6-yl]carbamate?
The canonical SMILES for tert-butyl N-[9-[(1S,3S,4S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-formyl-2-methylidenecyclopentyl]purin-6-yl]carbamate is C=C1[C@@H](n2cnc3c(NC(=O)OC(C)(C)C)ncnc32)C[C@H](OC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)[C@@]1(C=O)COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1.
What is the InChIKey of tert-butyl N-[9-[(1S,3S,4S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-formyl-2-methylidenecyclopentyl]purin-6-yl]carbamate?
The InChIKey is OWOHELNCEPLLKQ-OTHCAXSJSA-N. The full InChI is InChI=1S/C60H59N5O9/c1-40-51(65-39-63-53-54(61-38-62-55(53)65)64-56(67)74-57(2,3)4)35-52(73-60(42-17-13-10-14-18-42,45-23-31-49(70-7)32-24-45)46-25-33-50(71-8)34-26-46)58(40,36-66)37-72-59(41-15-11-9-12-16-41,43-19-27-47(68-5)28-20-43)44-21-29-48(69-6)30-22-44/h9-34,36,38-39,51-52H,1,35,37H2,2-8H3,(H,61,62,64,67)/t51-,52-,58-/m0/s1.
What are the key properties of tert-butyl N-[9-[(1S,3S,4S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-formyl-2-methylidenecyclopentyl]purin-6-yl]carbamate?
tert-butyl N-[9-[(1S,3S,4S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-formyl-2-methylidenecyclopentyl]purin-6-yl]carbamate has a molecular weight of 994.16 g/mol, XLogP of 11.28, 18 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[9-[(1S,3S,4S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-formyl-2-methylidenecyclopentyl]purin-6-yl]carbamate is sourced from PubChem (CID 156903588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).