1-(6-amino-2-methylpurin-9-yl)-3-methoxy-4-[(4-methoxyphenyl)-diphenylmethoxy]butan-2-ol

C31H33N5O4 — CID 142302814

IUPAC1-(6-amino-2-methylpurin-9-yl)-3-methoxy-4-[(4-methoxyphenyl)-diphenylmethoxy]butan-2-ol
SMILESCOc1ccc(C(OCC(OC)C(O)Cn2cnc3c(N)nc(C)nc32)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C31H33N5O4/c1-21-34-29(32)28-30(35-21)36(20-33-28)18-26(37)27(39-3)19-40-31(22-10-6-4-7-11-22,23-12-8-5-9-13-23)24-14-16-25(38-2)17-15-24/h4-17,20,26-27,37H,18-19H2,1-3H3,(H2,32,34,35)
InChIKeyFLUROPYVROEQOU-UHFFFAOYSA-N
MW539.64 g/mol
LogP4.11
Rot. Bonds11

About 1-(6-amino-2-methylpurin-9-yl)-3-methoxy-4-[(4-methoxyphenyl)-diphenylmethoxy]butan-2-ol

1-(6-amino-2-methylpurin-9-yl)-3-methoxy-4-[(4-methoxyphenyl)-diphenylmethoxy]butan-2-ol (PubChem CID 142302814) has the molecular formula C31H33N5O4 and a molecular weight of 539.64 g/mol. Its IUPAC name is 1-(6-amino-2-methylpurin-9-yl)-3-methoxy-4-[(4-methoxyphenyl)-diphenylmethoxy]butan-2-ol.

Molecular Properties

Compound Name1-(6-amino-2-methylpurin-9-yl)-3-methoxy-4-[(4-methoxyphenyl)-diphenylmethoxy]butan-2-ol
PubChem CID142302814
Molecular FormulaC31H33N5O4
Molecular Weight539.64 g/mol
Exact Mass539.25
IUPAC Name1-(6-amino-2-methylpurin-9-yl)-3-methoxy-4-[(4-methoxyphenyl)-diphenylmethoxy]butan-2-ol
SMILESCOc1ccc(C(OCC(OC)C(O)Cn2cnc3c(N)nc(C)nc32)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C31H33N5O4/c1-21-34-29(32)28-30(35-21)36(20-33-28)18-26(37)27(39-3)19-40-31(22-10-6-4-7-11-22,23-12-8-5-9-13-23)24-14-16-25(38-2)17-15-24/h4-17,20,26-27,37H,18-19H2,1-3H3,(H2,32,34,35)
InChIKeyFLUROPYVROEQOU-UHFFFAOYSA-N
XLogP4.11
TPSA117.54 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.64
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-(6-amino-2-methylpurin-9-yl)-3-methoxy-4-[(4-methoxyphenyl)-diphenylmethoxy]butan-2-ol with MolForge

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Related Compounds

(2R,3R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]butane-1,2,3-triol
CID 67864554
N'-[9-[(2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropyl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide
CID 135870711
9-[(4R)-4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-hydroxy-2-oxopentyl]-1H-purin-6-one
CID 159810858
9-[(2-fluoro-5-methoxyphenyl)methyl]-2-methylpurin-6-amine
CID 158360700
3-amino-4-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-ol
CID 135215394
2-[bis(4-methoxyphenyl)-phenylmethoxy]-1-phenylethanol
CID 11112996
diethyl 2-[3-[[6-amino-2-(1-hydroxyethyl)purin-9-yl]methyl]-2-methoxypent-4-ynoxy]-2-benzylpropanedioate
CID 153379374
3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropanamide
CID 91429970
(2R,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-ol
CID 67203435
(2S,3R,5S)-5-(6-aminopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-ol
CID 124929697
2-[[2-(N-benzhydryl-4-methoxyanilino)-6-methoxypurin-9-yl]methoxy]-3-[(4-methoxyphenyl)-diphenylmethoxy]propan-1-ol
CID 67883718
N-[2-benzamido-9-[2-[[(2R)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxypropan-2-yl]amino]-2-oxoethyl]purin-6-yl]benzamide
CID 122377010

Frequently Asked Questions

What is the IUPAC name of 1-(6-amino-2-methylpurin-9-yl)-3-methoxy-4-[(4-methoxyphenyl)-diphenylmethoxy]butan-2-ol?
The IUPAC name of 1-(6-amino-2-methylpurin-9-yl)-3-methoxy-4-[(4-methoxyphenyl)-diphenylmethoxy]butan-2-ol (CID 142302814) is 1-(6-amino-2-methylpurin-9-yl)-3-methoxy-4-[(4-methoxyphenyl)-diphenylmethoxy]butan-2-ol.
What is the SMILES notation for 1-(6-amino-2-methylpurin-9-yl)-3-methoxy-4-[(4-methoxyphenyl)-diphenylmethoxy]butan-2-ol?
The canonical SMILES for 1-(6-amino-2-methylpurin-9-yl)-3-methoxy-4-[(4-methoxyphenyl)-diphenylmethoxy]butan-2-ol is COc1ccc(C(OCC(OC)C(O)Cn2cnc3c(N)nc(C)nc32)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1-(6-amino-2-methylpurin-9-yl)-3-methoxy-4-[(4-methoxyphenyl)-diphenylmethoxy]butan-2-ol?
The InChIKey is FLUROPYVROEQOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O4/c1-21-34-29(32)28-30(35-21)36(20-33-28)18-26(37)27(39-3)19-40-31(22-10-6-4-7-11-22,23-12-8-5-9-13-23)24-14-16-25(38-2)17-15-24/h4-17,20,26-27,37H,18-19H2,1-3H3,(H2,32,34,35).
What are the key properties of 1-(6-amino-2-methylpurin-9-yl)-3-methoxy-4-[(4-methoxyphenyl)-diphenylmethoxy]butan-2-ol?
1-(6-amino-2-methylpurin-9-yl)-3-methoxy-4-[(4-methoxyphenyl)-diphenylmethoxy]butan-2-ol has a molecular weight of 539.64 g/mol, XLogP of 4.11, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-amino-2-methylpurin-9-yl)-3-methoxy-4-[(4-methoxyphenyl)-diphenylmethoxy]butan-2-ol is sourced from PubChem (CID 142302814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).