2-(propoxymethyl)-5-[6-[1-(3,4,5-trimethoxyphenyl)ethylamino]purin-9-yl]oxolane-3,4-diol

C24H33N5O7 — CID 78058211

IUPAC2-(propoxymethyl)-5-[6-[1-(3,4,5-trimethoxyphenyl)ethylamino]purin-9-yl]oxolane-3,4-diol
SMILESCCCOCC1OC(n2cnc3c(NC(C)c4cc(OC)c(OC)c(OC)c4)ncnc32)C(O)C1O
InChIInChI=1S/C24H33N5O7/c1-6-7-35-10-17-19(30)20(31)24(36-17)29-12-27-18-22(25-11-26-23(18)29)28-13(2)14-8-15(32-3)21(34-5)16(9-14)33-4/h8-9,11-13,17,19-20,24,30-31H,6-7,10H2,1-5H3,(H,25,26,28)
InChIKeyHIHXGFKCUTYPBF-UHFFFAOYSA-N
MW503.56 g/mol
LogP2.07
Rot. Bonds11

About 2-(propoxymethyl)-5-[6-[1-(3,4,5-trimethoxyphenyl)ethylamino]purin-9-yl]oxolane-3,4-diol

2-(propoxymethyl)-5-[6-[1-(3,4,5-trimethoxyphenyl)ethylamino]purin-9-yl]oxolane-3,4-diol (PubChem CID 78058211) has the molecular formula C24H33N5O7 and a molecular weight of 503.56 g/mol. Its IUPAC name is 2-(propoxymethyl)-5-[6-[1-(3,4,5-trimethoxyphenyl)ethylamino]purin-9-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name2-(propoxymethyl)-5-[6-[1-(3,4,5-trimethoxyphenyl)ethylamino]purin-9-yl]oxolane-3,4-diol
PubChem CID78058211
Molecular FormulaC24H33N5O7
Molecular Weight503.56 g/mol
Exact Mass503.24
IUPAC Name2-(propoxymethyl)-5-[6-[1-(3,4,5-trimethoxyphenyl)ethylamino]purin-9-yl]oxolane-3,4-diol
SMILESCCCOCC1OC(n2cnc3c(NC(C)c4cc(OC)c(OC)c(OC)c4)ncnc32)C(O)C1O
InChIInChI=1S/C24H33N5O7/c1-6-7-35-10-17-19(30)20(31)24(36-17)29-12-27-18-22(25-11-26-23(18)29)28-13(2)14-8-15(32-3)21(34-5)16(9-14)33-4/h8-9,11-13,17,19-20,24,30-31H,6-7,10H2,1-5H3,(H,25,26,28)
InChIKeyHIHXGFKCUTYPBF-UHFFFAOYSA-N
XLogP2.07
TPSA142.24 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.56
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R,3S,5R)-2-[6-[1-(4-hydroxy-3-methoxyphenyl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 71267710
[3,4-dihydroxy-5-[6-[1-(3,4,5-trimethoxyphenyl)ethylamino]purin-9-yl]oxolan-2-yl]methyl 3-(4-methoxyphenyl)propanoate
CID 75988728
5-(hydroxymethyl)-2-[6-[1-(3,4,5-trimethoxyphenyl)ethylamino]purin-9-yl]oxolan-3-ol
CID 123709591
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]purin-9-yl]oxolane-3,4-diol
CID 86676865
2-(hydroxymethyl)-5-[6-[[(1S)-1-(4-methylphenyl)ethyl]amino]purin-9-yl]oxolane-3,4-diol
CID 137395224
(2R,3S,5R)-2-[6-[[(1R)-1-(4-fluorophenyl)ethyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 71267726
[(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
(2R,3R,5R)-2-(hydroxymethyl)-5-[6-[[(1S)-1-phenylethyl]amino]purin-9-yl]oxolane-3,4-diol
CID 71267965
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[1-(3,4-dimethoxyphenyl)ethoxymethyl]oxolane-3,4-diol
CID 70869416
(2R,5R)-2-(6-aminopurin-9-yl)-5-(butoxymethyl)oxolane-3,4-diol
CID 67657535
(2R,3R,4S,5R)-2-[6-[[(2R)-1-hydroxybutan-2-yl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 70697553
(2R,3S,4R,5R)-2-(methoxymethyl)-5-[6-[[(2R)-1-phenylpropan-2-yl]amino]purin-9-yl]oxolane-3,4-diol
CID 22986922

Frequently Asked Questions

What is the IUPAC name of 2-(propoxymethyl)-5-[6-[1-(3,4,5-trimethoxyphenyl)ethylamino]purin-9-yl]oxolane-3,4-diol?
The IUPAC name of 2-(propoxymethyl)-5-[6-[1-(3,4,5-trimethoxyphenyl)ethylamino]purin-9-yl]oxolane-3,4-diol (CID 78058211) is 2-(propoxymethyl)-5-[6-[1-(3,4,5-trimethoxyphenyl)ethylamino]purin-9-yl]oxolane-3,4-diol.
What is the SMILES notation for 2-(propoxymethyl)-5-[6-[1-(3,4,5-trimethoxyphenyl)ethylamino]purin-9-yl]oxolane-3,4-diol?
The canonical SMILES for 2-(propoxymethyl)-5-[6-[1-(3,4,5-trimethoxyphenyl)ethylamino]purin-9-yl]oxolane-3,4-diol is CCCOCC1OC(n2cnc3c(NC(C)c4cc(OC)c(OC)c(OC)c4)ncnc32)C(O)C1O.
What is the InChIKey of 2-(propoxymethyl)-5-[6-[1-(3,4,5-trimethoxyphenyl)ethylamino]purin-9-yl]oxolane-3,4-diol?
The InChIKey is HIHXGFKCUTYPBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O7/c1-6-7-35-10-17-19(30)20(31)24(36-17)29-12-27-18-22(25-11-26-23(18)29)28-13(2)14-8-15(32-3)21(34-5)16(9-14)33-4/h8-9,11-13,17,19-20,24,30-31H,6-7,10H2,1-5H3,(H,25,26,28).
What are the key properties of 2-(propoxymethyl)-5-[6-[1-(3,4,5-trimethoxyphenyl)ethylamino]purin-9-yl]oxolane-3,4-diol?
2-(propoxymethyl)-5-[6-[1-(3,4,5-trimethoxyphenyl)ethylamino]purin-9-yl]oxolane-3,4-diol has a molecular weight of 503.56 g/mol, XLogP of 2.07, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(propoxymethyl)-5-[6-[1-(3,4,5-trimethoxyphenyl)ethylamino]purin-9-yl]oxolane-3,4-diol is sourced from PubChem (CID 78058211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).