9-[(4R)-4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-hydroxy-2-oxopentyl]-1H-purin-6-one

C32H32N4O6 — CID 159810858

IUPAC9-[(4R)-4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-hydroxy-2-oxopentyl]-1H-purin-6-one
SMILESCOc1ccc(C(OC[C@@H](CO)CC(=O)Cn2cnc3c(=O)[nH]cnc32)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C32H32N4O6/c1-40-27-12-8-24(9-13-27)32(23-6-4-3-5-7-23,25-10-14-28(41-2)15-11-25)42-19-22(18-37)16-26(38)17-36-21-35-29-30(36)33-20-34-31(29)39/h3-15,20-22,37H,16-19H2,1-2H3,(H,33,34,39)/t22-/m1/s1
InChIKeyCUASPAURPOEBTM-JOCHJYFZSA-N
MW568.63 g/mol
LogP3.71
Rot. Bonds13

About 9-[(4R)-4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-hydroxy-2-oxopentyl]-1H-purin-6-one

9-[(4R)-4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-hydroxy-2-oxopentyl]-1H-purin-6-one (PubChem CID 159810858) has the molecular formula C32H32N4O6 and a molecular weight of 568.63 g/mol. Its IUPAC name is 9-[(4R)-4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-hydroxy-2-oxopentyl]-1H-purin-6-one.

Molecular Properties

Compound Name9-[(4R)-4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-hydroxy-2-oxopentyl]-1H-purin-6-one
PubChem CID159810858
Molecular FormulaC32H32N4O6
Molecular Weight568.63 g/mol
Exact Mass568.23
IUPAC Name9-[(4R)-4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-hydroxy-2-oxopentyl]-1H-purin-6-one
SMILESCOc1ccc(C(OC[C@@H](CO)CC(=O)Cn2cnc3c(=O)[nH]cnc32)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C32H32N4O6/c1-40-27-12-8-24(9-13-27)32(23-6-4-3-5-7-23,25-10-14-28(41-2)15-11-25)42-19-22(18-37)16-26(38)17-36-21-35-29-30(36)33-20-34-31(29)39/h3-15,20-22,37H,16-19H2,1-2H3,(H,33,34,39)/t22-/m1/s1
InChIKeyCUASPAURPOEBTM-JOCHJYFZSA-N
XLogP3.71
TPSA128.56 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.63
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

9-[(2S,3S,4S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one
CID 136918250
9-[3-((18F)fluoromethyl)-4-[(4-methoxyphenyl)-diphenylmethoxy]butyl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one
CID 135423420
N-[2-benzamido-9-[2-[[(2R)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxypropan-2-yl]amino]-2-oxoethyl]purin-6-yl]benzamide
CID 122377010
1-(6-amino-2-methylpurin-9-yl)-3-methoxy-4-[(4-methoxyphenyl)-diphenylmethoxy]butan-2-ol
CID 142302814
N'-[9-[(2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropyl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide
CID 135870711
(2R,3R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]butane-1,2,3-triol
CID 67864554
N-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxypropan-2-yl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide
CID 15403823
9-[4-hydroxy-2-(hydroxymethyl)butyl]-1H-purin-6-one
CID 136805824
9-(4-methoxyphenyl)-1H-purin-6-one
CID 135491131
(Z)-4-fluoro-3-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]ethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]pent-3-enoic acid
CID 135466862
9-ethyl-1H-purin-6-one
CID 135421831
N-[9-[(2S)-2-hydroxy-4,4-bis(4-methoxyphenyl)-4-phenylbutyl]-6-oxo-1H-purin-2-yl]acetamide
CID 170699597

Frequently Asked Questions

What is the IUPAC name of 9-[(4R)-4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-hydroxy-2-oxopentyl]-1H-purin-6-one?
The IUPAC name of 9-[(4R)-4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-hydroxy-2-oxopentyl]-1H-purin-6-one (CID 159810858) is 9-[(4R)-4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-hydroxy-2-oxopentyl]-1H-purin-6-one.
What is the SMILES notation for 9-[(4R)-4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-hydroxy-2-oxopentyl]-1H-purin-6-one?
The canonical SMILES for 9-[(4R)-4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-hydroxy-2-oxopentyl]-1H-purin-6-one is COc1ccc(C(OC[C@@H](CO)CC(=O)Cn2cnc3c(=O)[nH]cnc32)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 9-[(4R)-4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-hydroxy-2-oxopentyl]-1H-purin-6-one?
The InChIKey is CUASPAURPOEBTM-JOCHJYFZSA-N. The full InChI is InChI=1S/C32H32N4O6/c1-40-27-12-8-24(9-13-27)32(23-6-4-3-5-7-23,25-10-14-28(41-2)15-11-25)42-19-22(18-37)16-26(38)17-36-21-35-29-30(36)33-20-34-31(29)39/h3-15,20-22,37H,16-19H2,1-2H3,(H,33,34,39)/t22-/m1/s1.
What are the key properties of 9-[(4R)-4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-hydroxy-2-oxopentyl]-1H-purin-6-one?
9-[(4R)-4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-hydroxy-2-oxopentyl]-1H-purin-6-one has a molecular weight of 568.63 g/mol, XLogP of 3.71, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(4R)-4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-hydroxy-2-oxopentyl]-1H-purin-6-one is sourced from PubChem (CID 159810858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).