(1S,2R,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-purin-9-ylcyclopentan-1-ol

C32H32N4O4 — CID 155767325

IUPAC(1S,2R,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-purin-9-ylcyclopentan-1-ol
SMILESCOc1ccc(C(OC[C@H]2C[C@@H](n3cnc4cncnc43)C[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C32H32N4O4/c1-38-27-12-8-24(9-13-27)32(23-6-4-3-5-7-23,25-10-14-28(39-2)15-11-25)40-19-22-16-26(17-30(22)37)36-21-35-29-18-33-20-34-31(29)36/h3-15,18,20-22,26,30,37H,16-17,19H2,1-2H3/t22-,26-,30+/m1/s1
InChIKeyDDFBOFRYCHVSLO-AUUGNALLSA-N
MW536.63 g/mol
LogP5.16
Rot. Bonds9

About (1S,2R,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-purin-9-ylcyclopentan-1-ol

(1S,2R,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-purin-9-ylcyclopentan-1-ol (PubChem CID 155767325) has the molecular formula C32H32N4O4 and a molecular weight of 536.63 g/mol. Its IUPAC name is (1S,2R,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-purin-9-ylcyclopentan-1-ol.

Molecular Properties

Compound Name(1S,2R,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-purin-9-ylcyclopentan-1-ol
PubChem CID155767325
Molecular FormulaC32H32N4O4
Molecular Weight536.63 g/mol
Exact Mass536.24
IUPAC Name(1S,2R,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-purin-9-ylcyclopentan-1-ol
SMILESCOc1ccc(C(OC[C@H]2C[C@@H](n3cnc4cncnc43)C[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C32H32N4O4/c1-38-27-12-8-24(9-13-27)32(23-6-4-3-5-7-23,25-10-14-28(39-2)15-11-25)40-19-22-16-26(17-30(22)37)36-21-35-29-18-33-20-34-31(29)36/h3-15,18,20-22,26,30,37H,16-17,19H2,1-2H3/t22-,26-,30+/m1/s1
InChIKeyDDFBOFRYCHVSLO-AUUGNALLSA-N
XLogP5.16
TPSA91.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.63
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1S,2R,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-purin-9-ylcyclopentan-1-ol with MolForge

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Launch Full Analysis

Related Compounds

N-[9-[3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxycyclopentyl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 144971382
(2S)-2-[8-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]purin-9-yl]propan-1-ol
CID 146503038
(2S,3R,5S)-5-(6-aminopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-ol
CID 124929697
ethyl 2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]cyclopropane-1-carboxylate
CID 23075047
N-[9-[3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]cyclopentyl]purin-6-yl]benzamide
CID 14254918
(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-5-(6-methylpurin-9-yl)oxolan-3-ol
CID 134322341
2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentan-1-ol
CID 22115778
(5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-pyridin-3-yloxolan-3-ol
CID 58776111
(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[4-(hydroxymethyl)phenyl]purin-9-yl]oxolan-3-ol
CID 126564045
CID 89240141
CID 89240141
2-amino-9-[(2R,3R,4S)-3-hydroxy-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]-1H-purin-6-one
CID 135753569
N-[9-[(2R,4S,5S)-4-amino-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]purin-6-yl]benzamide
CID 102034311

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-purin-9-ylcyclopentan-1-ol?
The IUPAC name of (1S,2R,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-purin-9-ylcyclopentan-1-ol (CID 155767325) is (1S,2R,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-purin-9-ylcyclopentan-1-ol.
What is the SMILES notation for (1S,2R,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-purin-9-ylcyclopentan-1-ol?
The canonical SMILES for (1S,2R,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-purin-9-ylcyclopentan-1-ol is COc1ccc(C(OC[C@H]2C[C@@H](n3cnc4cncnc43)C[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of (1S,2R,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-purin-9-ylcyclopentan-1-ol?
The InChIKey is DDFBOFRYCHVSLO-AUUGNALLSA-N. The full InChI is InChI=1S/C32H32N4O4/c1-38-27-12-8-24(9-13-27)32(23-6-4-3-5-7-23,25-10-14-28(39-2)15-11-25)40-19-22-16-26(17-30(22)37)36-21-35-29-18-33-20-34-31(29)36/h3-15,18,20-22,26,30,37H,16-17,19H2,1-2H3/t22-,26-,30+/m1/s1.
What are the key properties of (1S,2R,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-purin-9-ylcyclopentan-1-ol?
(1S,2R,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-purin-9-ylcyclopentan-1-ol has a molecular weight of 536.63 g/mol, XLogP of 5.16, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-purin-9-ylcyclopentan-1-ol is sourced from PubChem (CID 155767325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).