[3,4-dihydroxy-5-[6-[1-(3,4,5-trimethoxyphenyl)ethylamino]purin-9-yl]oxolan-2-yl]methyl 3-(4-methoxyphenyl)propanoate

C31H37N5O9 — CID 75988728

IUPAC[3,4-dihydroxy-5-[6-[1-(3,4,5-trimethoxyphenyl)ethylamino]purin-9-yl]oxolan-2-yl]methyl 3-(4-methoxyphenyl)propanoate
SMILESCOc1ccc(CCC(=O)OCC2OC(n3cnc4c(NC(C)c5cc(OC)c(OC)c(OC)c5)ncnc43)C(O)C2O)cc1
InChIInChI=1S/C31H37N5O9/c1-17(19-12-21(41-3)28(43-5)22(13-19)42-4)35-29-25-30(33-15-32-29)36(16-34-25)31-27(39)26(38)23(45-31)14-44-24(37)11-8-18-6-9-20(40-2)10-7-18/h6-7,9-10,12-13,15-17,23,26-27,31,38-39H,8,11,14H2,1-5H3,(H,32,33,35)
InChIKeyXYPPDFRMPRSQBC-UHFFFAOYSA-N
MW623.66 g/mol
LogP2.83
Rot. Bonds13

About [3,4-dihydroxy-5-[6-[1-(3,4,5-trimethoxyphenyl)ethylamino]purin-9-yl]oxolan-2-yl]methyl 3-(4-methoxyphenyl)propanoate

[3,4-dihydroxy-5-[6-[1-(3,4,5-trimethoxyphenyl)ethylamino]purin-9-yl]oxolan-2-yl]methyl 3-(4-methoxyphenyl)propanoate (PubChem CID 75988728) has the molecular formula C31H37N5O9 and a molecular weight of 623.66 g/mol. Its IUPAC name is [3,4-dihydroxy-5-[6-[1-(3,4,5-trimethoxyphenyl)ethylamino]purin-9-yl]oxolan-2-yl]methyl 3-(4-methoxyphenyl)propanoate.

Molecular Properties

Compound Name[3,4-dihydroxy-5-[6-[1-(3,4,5-trimethoxyphenyl)ethylamino]purin-9-yl]oxolan-2-yl]methyl 3-(4-methoxyphenyl)propanoate
PubChem CID75988728
Molecular FormulaC31H37N5O9
Molecular Weight623.66 g/mol
Exact Mass623.26
IUPAC Name[3,4-dihydroxy-5-[6-[1-(3,4,5-trimethoxyphenyl)ethylamino]purin-9-yl]oxolan-2-yl]methyl 3-(4-methoxyphenyl)propanoate
SMILESCOc1ccc(CCC(=O)OCC2OC(n3cnc4c(NC(C)c5cc(OC)c(OC)c(OC)c5)ncnc43)C(O)C2O)cc1
InChIInChI=1S/C31H37N5O9/c1-17(19-12-21(41-3)28(43-5)22(13-19)42-4)35-29-25-30(33-15-32-29)36(16-34-25)31-27(39)26(38)23(45-31)14-44-24(37)11-8-18-6-9-20(40-2)10-7-18/h6-7,9-10,12-13,15-17,23,26-27,31,38-39H,8,11,14H2,1-5H3,(H,32,33,35)
InChIKeyXYPPDFRMPRSQBC-UHFFFAOYSA-N
XLogP2.83
TPSA168.54 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.66
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

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Related Compounds

2-(propoxymethyl)-5-[6-[1-(3,4,5-trimethoxyphenyl)ethylamino]purin-9-yl]oxolane-3,4-diol
CID 78058211
[(2R,4S,5R)-5-[6-[(4-butanoyloxy-3-methoxyphenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl butanoate
CID 89412389
(2R,3S,5R)-2-[6-[1-(4-hydroxy-3-methoxyphenyl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 71267710
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]purin-9-yl]oxolane-3,4-diol
CID 86676865
[(2R,3S,4R,5R)-5-[6-[(3,4-dimethoxyphenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl octanoate
CID 50902466
5-(hydroxymethyl)-2-[6-[1-(3,4,5-trimethoxyphenyl)ethylamino]purin-9-yl]oxolan-3-ol
CID 123709591
[(2R,3S,4S,5R)-3,4-dihydroxy-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl butanoate
CID 54316843
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(3,4,5-trimethoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate
CID 54579556
2-(hydroxymethyl)-5-[6-[[(1S)-1-(4-methylphenyl)ethyl]amino]purin-9-yl]oxolane-3,4-diol
CID 137395224
[(2R,5R)-3,4-dihydroxy-5-[6-[[(1R)-1-phenylpropyl]amino]purin-9-yl]oxolan-2-yl]methyl acetate
CID 163724782
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[(1R)-1-(4-methoxyphenyl)ethoxy]methyl]oxolane-3,4-diol
CID 70869261
(2R,3S,4S,5R)-2-(hydroxymethyl)-5-[6-[(4-methoxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 121398032

Frequently Asked Questions

What is the IUPAC name of [3,4-dihydroxy-5-[6-[1-(3,4,5-trimethoxyphenyl)ethylamino]purin-9-yl]oxolan-2-yl]methyl 3-(4-methoxyphenyl)propanoate?
The IUPAC name of [3,4-dihydroxy-5-[6-[1-(3,4,5-trimethoxyphenyl)ethylamino]purin-9-yl]oxolan-2-yl]methyl 3-(4-methoxyphenyl)propanoate (CID 75988728) is [3,4-dihydroxy-5-[6-[1-(3,4,5-trimethoxyphenyl)ethylamino]purin-9-yl]oxolan-2-yl]methyl 3-(4-methoxyphenyl)propanoate.
What is the SMILES notation for [3,4-dihydroxy-5-[6-[1-(3,4,5-trimethoxyphenyl)ethylamino]purin-9-yl]oxolan-2-yl]methyl 3-(4-methoxyphenyl)propanoate?
The canonical SMILES for [3,4-dihydroxy-5-[6-[1-(3,4,5-trimethoxyphenyl)ethylamino]purin-9-yl]oxolan-2-yl]methyl 3-(4-methoxyphenyl)propanoate is COc1ccc(CCC(=O)OCC2OC(n3cnc4c(NC(C)c5cc(OC)c(OC)c(OC)c5)ncnc43)C(O)C2O)cc1.
What is the InChIKey of [3,4-dihydroxy-5-[6-[1-(3,4,5-trimethoxyphenyl)ethylamino]purin-9-yl]oxolan-2-yl]methyl 3-(4-methoxyphenyl)propanoate?
The InChIKey is XYPPDFRMPRSQBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N5O9/c1-17(19-12-21(41-3)28(43-5)22(13-19)42-4)35-29-25-30(33-15-32-29)36(16-34-25)31-27(39)26(38)23(45-31)14-44-24(37)11-8-18-6-9-20(40-2)10-7-18/h6-7,9-10,12-13,15-17,23,26-27,31,38-39H,8,11,14H2,1-5H3,(H,32,33,35).
What are the key properties of [3,4-dihydroxy-5-[6-[1-(3,4,5-trimethoxyphenyl)ethylamino]purin-9-yl]oxolan-2-yl]methyl 3-(4-methoxyphenyl)propanoate?
[3,4-dihydroxy-5-[6-[1-(3,4,5-trimethoxyphenyl)ethylamino]purin-9-yl]oxolan-2-yl]methyl 3-(4-methoxyphenyl)propanoate has a molecular weight of 623.66 g/mol, XLogP of 2.83, 13 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4-dihydroxy-5-[6-[1-(3,4,5-trimethoxyphenyl)ethylamino]purin-9-yl]oxolan-2-yl]methyl 3-(4-methoxyphenyl)propanoate is sourced from PubChem (CID 75988728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).