(2S)-2-[8-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]purin-9-yl]propan-1-ol

C30H30N4O4 — CID 146503038

IUPAC(2S)-2-[8-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]purin-9-yl]propan-1-ol
SMILESCOc1ccc(C(OCc2nc3cncnc3n2[C@@H](C)CO)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C30H30N4O4/c1-21(18-35)34-28(33-27-17-31-20-32-29(27)34)19-38-30(22-7-5-4-6-8-22,23-9-13-25(36-2)14-10-23)24-11-15-26(37-3)16-12-24/h4-17,20-21,35H,18-19H2,1-3H3/t21-/m0/s1
InChIKeyIUHXOWSZHSNBDE-NRFANRHFSA-N
MW510.59 g/mol
LogP4.91
Rot. Bonds10

About (2S)-2-[8-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]purin-9-yl]propan-1-ol

(2S)-2-[8-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]purin-9-yl]propan-1-ol (PubChem CID 146503038) has the molecular formula C30H30N4O4 and a molecular weight of 510.59 g/mol. Its IUPAC name is (2S)-2-[8-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]purin-9-yl]propan-1-ol.

Molecular Properties

Compound Name(2S)-2-[8-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]purin-9-yl]propan-1-ol
PubChem CID146503038
Molecular FormulaC30H30N4O4
Molecular Weight510.59 g/mol
Exact Mass510.23
IUPAC Name(2S)-2-[8-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]purin-9-yl]propan-1-ol
SMILESCOc1ccc(C(OCc2nc3cncnc3n2[C@@H](C)CO)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C30H30N4O4/c1-21(18-35)34-28(33-27-17-31-20-32-29(27)34)19-38-30(22-7-5-4-6-8-22,23-9-13-25(36-2)14-10-23)24-11-15-26(37-3)16-12-24/h4-17,20-21,35H,18-19H2,1-3H3/t21-/m0/s1
InChIKeyIUHXOWSZHSNBDE-NRFANRHFSA-N
XLogP4.91
TPSA91.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.59
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]imidazo[4,5-c]pyridin-1-yl]ethanol
CID 146503032
(1S,2R,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-purin-9-ylcyclopentan-1-ol
CID 155767325
(2R,3R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]butane-1,2,3-triol
CID 67864554
1-methoxy-4-[(4-methoxyphenyl)-[(2S)-2-methylbutoxy]-phenylmethyl]benzene
CID 166649952
3-amino-4-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-ol
CID 135215394
(2S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-ol
CID 58798149
2-[bis(4-methoxyphenyl)-phenylmethoxy]-1-phenylethanol
CID 11112996
4-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-ol
CID 22022612
[4-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]-6-(hydroxymethyl)-2-pyridinyl]methanol
CID 68665796
2-bromo-2-[(4-methoxyphenyl)-diphenylmethoxy]ethanol
CID 66776928
1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-(ethylamino)propan-2-ol
CID 135215406
[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-(4-methoxyphenoxy)propan-2-yl]oxy-hydroxy-oxophosphanium
CID 10721654

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[8-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]purin-9-yl]propan-1-ol?
The IUPAC name of (2S)-2-[8-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]purin-9-yl]propan-1-ol (CID 146503038) is (2S)-2-[8-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]purin-9-yl]propan-1-ol.
What is the SMILES notation for (2S)-2-[8-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]purin-9-yl]propan-1-ol?
The canonical SMILES for (2S)-2-[8-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]purin-9-yl]propan-1-ol is COc1ccc(C(OCc2nc3cncnc3n2[C@@H](C)CO)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of (2S)-2-[8-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]purin-9-yl]propan-1-ol?
The InChIKey is IUHXOWSZHSNBDE-NRFANRHFSA-N. The full InChI is InChI=1S/C30H30N4O4/c1-21(18-35)34-28(33-27-17-31-20-32-29(27)34)19-38-30(22-7-5-4-6-8-22,23-9-13-25(36-2)14-10-23)24-11-15-26(37-3)16-12-24/h4-17,20-21,35H,18-19H2,1-3H3/t21-/m0/s1.
What are the key properties of (2S)-2-[8-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]purin-9-yl]propan-1-ol?
(2S)-2-[8-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]purin-9-yl]propan-1-ol has a molecular weight of 510.59 g/mol, XLogP of 4.91, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[8-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]purin-9-yl]propan-1-ol is sourced from PubChem (CID 146503038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).