5-(hydroxymethyl)-2-[6-[1-(3,4,5-trimethoxyphenyl)ethylamino]purin-9-yl]oxolan-3-ol

C21H27N5O6 — CID 123709591

IUPAC5-(hydroxymethyl)-2-[6-[1-(3,4,5-trimethoxyphenyl)ethylamino]purin-9-yl]oxolan-3-ol
SMILESCOc1cc(C(C)Nc2ncnc3c2ncn3C2OC(CO)CC2O)cc(OC)c1OC
InChIInChI=1S/C21H27N5O6/c1-11(12-5-15(29-2)18(31-4)16(6-12)30-3)25-19-17-20(23-9-22-19)26(10-24-17)21-14(28)7-13(8-27)32-21/h5-6,9-11,13-14,21,27-28H,7-8H2,1-4H3,(H,22,23,25)
InChIKeyHEMXRBANWVCUCO-UHFFFAOYSA-N
MW445.48 g/mol
LogP1.67
Rot. Bonds8

About 5-(hydroxymethyl)-2-[6-[1-(3,4,5-trimethoxyphenyl)ethylamino]purin-9-yl]oxolan-3-ol

5-(hydroxymethyl)-2-[6-[1-(3,4,5-trimethoxyphenyl)ethylamino]purin-9-yl]oxolan-3-ol (PubChem CID 123709591) has the molecular formula C21H27N5O6 and a molecular weight of 445.48 g/mol. Its IUPAC name is 5-(hydroxymethyl)-2-[6-[1-(3,4,5-trimethoxyphenyl)ethylamino]purin-9-yl]oxolan-3-ol.

Molecular Properties

Compound Name5-(hydroxymethyl)-2-[6-[1-(3,4,5-trimethoxyphenyl)ethylamino]purin-9-yl]oxolan-3-ol
PubChem CID123709591
Molecular FormulaC21H27N5O6
Molecular Weight445.48 g/mol
Exact Mass445.20
IUPAC Name5-(hydroxymethyl)-2-[6-[1-(3,4,5-trimethoxyphenyl)ethylamino]purin-9-yl]oxolan-3-ol
SMILESCOc1cc(C(C)Nc2ncnc3c2ncn3C2OC(CO)CC2O)cc(OC)c1OC
InChIInChI=1S/C21H27N5O6/c1-11(12-5-15(29-2)18(31-4)16(6-12)30-3)25-19-17-20(23-9-22-19)26(10-24-17)21-14(28)7-13(8-27)32-21/h5-6,9-11,13-14,21,27-28H,7-8H2,1-4H3,(H,22,23,25)
InChIKeyHEMXRBANWVCUCO-UHFFFAOYSA-N
XLogP1.67
TPSA133.01 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.48
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Related Compounds

(2R,5S)-5-(hydroxymethyl)-2-[6-[[(1R)-1-(4-methylphenyl)ethyl]amino]purin-9-yl]oxolan-3-ol
CID 163914007
2-(propoxymethyl)-5-[6-[1-(3,4,5-trimethoxyphenyl)ethylamino]purin-9-yl]oxolane-3,4-diol
CID 78058211
(2R,3S,5S)-5-(hydroxymethyl)-2-[6-(methylamino)purin-9-yl]oxolan-3-ol
CID 162472561
(2R,3S,5R)-2-[6-[1-(4-hydroxy-3-methoxyphenyl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 71267710
5-(hydroxymethyl)-2-(6-methoxypurin-9-yl)oxolan-3-ol
CID 76803071
[3,4-dihydroxy-5-[6-[1-(3,4,5-trimethoxyphenyl)ethylamino]purin-9-yl]oxolan-2-yl]methyl 3-(4-methoxyphenyl)propanoate
CID 75988728
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]purin-9-yl]oxolane-3,4-diol
CID 86676865
(2R,3R,5S)-5-(hydroxymethyl)-2-[6-[(4-methoxyphenyl)methylsulfanylmethylamino]purin-9-yl]oxolan-3-ol
CID 69265080
2-(hydroxymethyl)-5-[6-[[(1S)-1-(4-methylphenyl)ethyl]amino]purin-9-yl]oxolane-3,4-diol
CID 137395224
(2R,5S)-2-[6-(9H-fluoren-9-ylamino)purin-9-yl]-5-(hydroxymethyl)oxolan-3-ol
CID 70913001
(2R,3S,5R)-2-[6-[[(1R)-1-(4-fluorophenyl)ethyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 71267726
(2R,3R,5R)-2-(hydroxymethyl)-5-[6-[[(1S)-1-phenylethyl]amino]purin-9-yl]oxolane-3,4-diol
CID 71267965

Frequently Asked Questions

What is the IUPAC name of 5-(hydroxymethyl)-2-[6-[1-(3,4,5-trimethoxyphenyl)ethylamino]purin-9-yl]oxolan-3-ol?
The IUPAC name of 5-(hydroxymethyl)-2-[6-[1-(3,4,5-trimethoxyphenyl)ethylamino]purin-9-yl]oxolan-3-ol (CID 123709591) is 5-(hydroxymethyl)-2-[6-[1-(3,4,5-trimethoxyphenyl)ethylamino]purin-9-yl]oxolan-3-ol.
What is the SMILES notation for 5-(hydroxymethyl)-2-[6-[1-(3,4,5-trimethoxyphenyl)ethylamino]purin-9-yl]oxolan-3-ol?
The canonical SMILES for 5-(hydroxymethyl)-2-[6-[1-(3,4,5-trimethoxyphenyl)ethylamino]purin-9-yl]oxolan-3-ol is COc1cc(C(C)Nc2ncnc3c2ncn3C2OC(CO)CC2O)cc(OC)c1OC.
What is the InChIKey of 5-(hydroxymethyl)-2-[6-[1-(3,4,5-trimethoxyphenyl)ethylamino]purin-9-yl]oxolan-3-ol?
The InChIKey is HEMXRBANWVCUCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O6/c1-11(12-5-15(29-2)18(31-4)16(6-12)30-3)25-19-17-20(23-9-22-19)26(10-24-17)21-14(28)7-13(8-27)32-21/h5-6,9-11,13-14,21,27-28H,7-8H2,1-4H3,(H,22,23,25).
What are the key properties of 5-(hydroxymethyl)-2-[6-[1-(3,4,5-trimethoxyphenyl)ethylamino]purin-9-yl]oxolan-3-ol?
5-(hydroxymethyl)-2-[6-[1-(3,4,5-trimethoxyphenyl)ethylamino]purin-9-yl]oxolan-3-ol has a molecular weight of 445.48 g/mol, XLogP of 1.67, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxymethyl)-2-[6-[1-(3,4,5-trimethoxyphenyl)ethylamino]purin-9-yl]oxolan-3-ol is sourced from PubChem (CID 123709591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).