N-[9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-8-[3-[3-(9,10-dioxoanthracen-2-yl)propanoylamino]prop-1-ynyl]purin-6-yl]benzamide

C58H48N6O9 — CID 154720722

IUPACN-[9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-8-[3-[3-(9,10-dioxoanthracen-2-yl)propanoylamino]prop-1-ynyl]purin-6-yl]benzamide
SMILESCOc1ccc(C(OCC2OC(n3c(C#CCNC(=O)CCc4ccc5c(c4)C(=O)c4ccccc4C5=O)nc4c(NC(=O)c5ccccc5)ncnc43)CC2O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C58H48N6O9/c1-70-41-25-21-39(22-26-41)58(38-14-7-4-8-15-38,40-23-27-42(71-2)28-24-40)72-34-48-47(65)33-51(73-48)64-49(62-52-55(60-35-61-56(52)64)63-57(69)37-12-5-3-6-13-37)18-11-31-59-50(66)30-20-36-19-29-45-46(32-36)54(68)44-17-10-9-16-43(44)53(45)67/h3-10,12-17,19,21-29,32,35,47-48,51,65H,20,30-31,33-34H2,1-2H3,(H,59,66)(H,60,61,63,69)
InChIKeyVSOPYRNIHMQRMQ-UHFFFAOYSA-N
MW973.05 g/mol
LogP7.63
Rot. Bonds15

About N-[9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-8-[3-[3-(9,10-dioxoanthracen-2-yl)propanoylamino]prop-1-ynyl]purin-6-yl]benzamide

N-[9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-8-[3-[3-(9,10-dioxoanthracen-2-yl)propanoylamino]prop-1-ynyl]purin-6-yl]benzamide (PubChem CID 154720722) has the molecular formula C58H48N6O9 and a molecular weight of 973.05 g/mol. Its IUPAC name is N-[9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-8-[3-[3-(9,10-dioxoanthracen-2-yl)propanoylamino]prop-1-ynyl]purin-6-yl]benzamide.

Molecular Properties

Compound NameN-[9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-8-[3-[3-(9,10-dioxoanthracen-2-yl)propanoylamino]prop-1-ynyl]purin-6-yl]benzamide
PubChem CID154720722
Molecular FormulaC58H48N6O9
Molecular Weight973.05 g/mol
Exact Mass972.35
IUPAC NameN-[9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-8-[3-[3-(9,10-dioxoanthracen-2-yl)propanoylamino]prop-1-ynyl]purin-6-yl]benzamide
SMILESCOc1ccc(C(OCC2OC(n3c(C#CCNC(=O)CCc4ccc5c(c4)C(=O)c4ccccc4C5=O)nc4c(NC(=O)c5ccccc5)ncnc43)CC2O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C58H48N6O9/c1-70-41-25-21-39(22-26-41)58(38-14-7-4-8-15-38,40-23-27-42(71-2)28-24-40)72-34-48-47(65)33-51(73-48)64-49(62-52-55(60-35-61-56(52)64)63-57(69)37-12-5-3-6-13-37)18-11-31-59-50(66)30-20-36-19-29-45-46(32-36)54(68)44-17-10-9-16-43(44)53(45)67/h3-10,12-17,19,21-29,32,35,47-48,51,65H,20,30-31,33-34H2,1-2H3,(H,59,66)(H,60,61,63,69)
InChIKeyVSOPYRNIHMQRMQ-UHFFFAOYSA-N
XLogP7.63
TPSA193.09 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500973.05
LogP ≤ 57.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-8-bromopurin-6-yl]benzamide
CID 14656958
N-[9-[(2R,4S,5S)-4-amino-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]purin-6-yl]benzamide
CID 102034311
N-[2-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]pyrazolo[3,4-d]pyrimidin-4-yl]benzamide
CID 14188481
N-[9-[(2R,3S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 99650396
S-[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] benzenecarbothioate
CID 138673407
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,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-4-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 127258200
N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]purin-6-yl]-N-[(4-tert-butylphenyl)methyl]benzamide
CID 54170183
[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] 2-cyanoethyl hydrogen phosphate
CID 11216542
[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-methoxy-oxophosphanium
CID 14778857
N-[1-[(2S,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 11093414
N-[9-[(2R,3R,4S)-3,4-bis[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxetan-2-yl]purin-6-yl]benzamide
CID 10463457

Frequently Asked Questions

What is the IUPAC name of N-[9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-8-[3-[3-(9,10-dioxoanthracen-2-yl)propanoylamino]prop-1-ynyl]purin-6-yl]benzamide?
The IUPAC name of N-[9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-8-[3-[3-(9,10-dioxoanthracen-2-yl)propanoylamino]prop-1-ynyl]purin-6-yl]benzamide (CID 154720722) is N-[9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-8-[3-[3-(9,10-dioxoanthracen-2-yl)propanoylamino]prop-1-ynyl]purin-6-yl]benzamide.
What is the SMILES notation for N-[9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-8-[3-[3-(9,10-dioxoanthracen-2-yl)propanoylamino]prop-1-ynyl]purin-6-yl]benzamide?
The canonical SMILES for N-[9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-8-[3-[3-(9,10-dioxoanthracen-2-yl)propanoylamino]prop-1-ynyl]purin-6-yl]benzamide is COc1ccc(C(OCC2OC(n3c(C#CCNC(=O)CCc4ccc5c(c4)C(=O)c4ccccc4C5=O)nc4c(NC(=O)c5ccccc5)ncnc43)CC2O)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of N-[9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-8-[3-[3-(9,10-dioxoanthracen-2-yl)propanoylamino]prop-1-ynyl]purin-6-yl]benzamide?
The InChIKey is VSOPYRNIHMQRMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H48N6O9/c1-70-41-25-21-39(22-26-41)58(38-14-7-4-8-15-38,40-23-27-42(71-2)28-24-40)72-34-48-47(65)33-51(73-48)64-49(62-52-55(60-35-61-56(52)64)63-57(69)37-12-5-3-6-13-37)18-11-31-59-50(66)30-20-36-19-29-45-46(32-36)54(68)44-17-10-9-16-43(44)53(45)67/h3-10,12-17,19,21-29,32,35,47-48,51,65H,20,30-31,33-34H2,1-2H3,(H,59,66)(H,60,61,63,69).
What are the key properties of N-[9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-8-[3-[3-(9,10-dioxoanthracen-2-yl)propanoylamino]prop-1-ynyl]purin-6-yl]benzamide?
N-[9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-8-[3-[3-(9,10-dioxoanthracen-2-yl)propanoylamino]prop-1-ynyl]purin-6-yl]benzamide has a molecular weight of 973.05 g/mol, XLogP of 7.63, 15 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-8-[3-[3-(9,10-dioxoanthracen-2-yl)propanoylamino]prop-1-ynyl]purin-6-yl]benzamide is sourced from PubChem (CID 154720722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).