9-[(2R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-1-propylpurin-6-one

C34H36N4O5 — CID 166650073

IUPAC9-[(2R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-1-propylpurin-6-one
SMILESCCCn1cnc2c(ncn2[C@H]2CC[C@@H](COC(c3ccccc3)(c3ccc(OC)cc3)c3ccc(OC)cc3)O2)c1=O
InChIInChI=1S/C34H36N4O5/c1-4-20-37-22-36-32-31(33(37)39)35-23-38(32)30-19-18-29(43-30)21-42-34(24-8-6-5-7-9-24,25-10-14-27(40-2)15-11-25)26-12-16-28(41-3)17-13-26/h5-17,22-23,29-30H,4,18-21H2,1-3H3/t29-,30+/m0/s1
InChIKeyZQBJSCMQJYEHNB-XZWHSSHBSA-N
MW580.69 g/mol
LogP5.71
Rot. Bonds11

About 9-[(2R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-1-propylpurin-6-one

9-[(2R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-1-propylpurin-6-one (PubChem CID 166650073) has the molecular formula C34H36N4O5 and a molecular weight of 580.69 g/mol. Its IUPAC name is 9-[(2R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-1-propylpurin-6-one.

Molecular Properties

Compound Name9-[(2R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-1-propylpurin-6-one
PubChem CID166650073
Molecular FormulaC34H36N4O5
Molecular Weight580.69 g/mol
Exact Mass580.27
IUPAC Name9-[(2R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-1-propylpurin-6-one
SMILESCCCn1cnc2c(ncn2[C@H]2CC[C@@H](COC(c3ccccc3)(c3ccc(OC)cc3)c3ccc(OC)cc3)O2)c1=O
InChIInChI=1S/C34H36N4O5/c1-4-20-37-22-36-32-31(33(37)39)35-23-38(32)30-19-18-29(43-30)21-42-34(24-8-6-5-7-9-24,25-10-14-27(40-2)15-11-25)26-12-16-28(41-3)17-13-26/h5-17,22-23,29-30H,4,18-21H2,1-3H3/t29-,30+/m0/s1
InChIKeyZQBJSCMQJYEHNB-XZWHSSHBSA-N
XLogP5.71
TPSA89.63 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.69
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

9-[3,4-dihydroxy-5-(trityloxymethyl)oxolan-2-yl]-1-propylpurin-6-one
CID 73236688
9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-2-[(2-hydroxy-3-methylbutan-2-yl)amino]-1H-purin-6-one
CID 136502530
9-[5-(trityloxymethyl)oxolan-2-yl]purin-6-amine
CID 18516769
N-ethyl-N'-[9-[(2R,5S)-5-[[[4-(hydroxymethyl)phenyl]-(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]hexanediamide
CID 148573281
2-[9-[(2S,3S,4R,5S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6-oxopurin-1-yl]ethyl benzoate
CID 156579673
9H-fluoren-9-ylmethyl N-[4-[[9-[(2R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]purin-6-yl]amino]-4-oxobutyl]-N-methylcarbamate
CID 70861996
N-[9-[(2R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;chloro-deuterio-tritiomethane;N-[9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;methane
CID 158950729
1-(cyclopropylmethyl)-9-[3,4-dihydroxy-5-(trityloxymethyl)oxolan-2-yl]purin-6-one
CID 73236705
3-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-2-hydroxy-5-methyl-1,2-dihydropyrimidin-6-one
CID 4182704
9-[(2S,3S,4S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one
CID 136918250
(2S,3R,5S)-5-(6-aminopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-ol
CID 124929697
9-[5-(dihydroxyphosphinothioyloxymethyl)oxolan-2-yl]-1-(4,4-dimethyl-3-oxopentyl)purin-6-one
CID 138751382

Frequently Asked Questions

What is the IUPAC name of 9-[(2R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-1-propylpurin-6-one?
The IUPAC name of 9-[(2R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-1-propylpurin-6-one (CID 166650073) is 9-[(2R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-1-propylpurin-6-one.
What is the SMILES notation for 9-[(2R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-1-propylpurin-6-one?
The canonical SMILES for 9-[(2R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-1-propylpurin-6-one is CCCn1cnc2c(ncn2[C@H]2CC[C@@H](COC(c3ccccc3)(c3ccc(OC)cc3)c3ccc(OC)cc3)O2)c1=O.
What is the InChIKey of 9-[(2R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-1-propylpurin-6-one?
The InChIKey is ZQBJSCMQJYEHNB-XZWHSSHBSA-N. The full InChI is InChI=1S/C34H36N4O5/c1-4-20-37-22-36-32-31(33(37)39)35-23-38(32)30-19-18-29(43-30)21-42-34(24-8-6-5-7-9-24,25-10-14-27(40-2)15-11-25)26-12-16-28(41-3)17-13-26/h5-17,22-23,29-30H,4,18-21H2,1-3H3/t29-,30+/m0/s1.
What are the key properties of 9-[(2R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-1-propylpurin-6-one?
9-[(2R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-1-propylpurin-6-one has a molecular weight of 580.69 g/mol, XLogP of 5.71, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-1-propylpurin-6-one is sourced from PubChem (CID 166650073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).