1-O-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 4-O-tert-butyl butanedioate;4-O-tert-butyl 1-O-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] butanedioate;4-O-tert-butyl 1-O-[[4,5,6-trihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl] butanedioate

C60H83N5O27 — CID 158622467

IUPAC1-O-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 4-O-tert-butyl butanedioate;4-O-tert-butyl 1-O-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] butanedioate;4-O-tert-butyl 1-O-[[4,5,6-trihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl] butanedioate
SMILESCC(C)(C)OC(=O)CCC(=O)OCC1OC(O)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O.CC(C)(C)OC(=O)CCC(=O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1O.CC(C)(C)OC(=O)CCC(=O)Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1
InChIInChI=1S/C22H24O6.C20H34O14.C18H25N5O7/c1-22(2,3)28-21(26)11-10-20(25)27-19-8-6-15(7-9-19)4-5-16-12-17(23)14-18(24)13-16;1-20(2,3)34-11(23)5-4-10(22)30-7-9-17(14(26)15(27)18(29)31-9)33-19-16(28)13(25)12(24)8(6-21)32-19;1-18(2,3)30-11(25)5-4-10(24)28-6-9-13(26)14(27)17(29-9)23-8-22-12-15(19)20-7-21-16(12)23/h4-9,12-14,23-24H,10-11H2,1-3H3;8-9,12-19,21,24-29H,4-7H2,1-3H3;7-9,13-14,17,26-27H,4-6H2,1-3H3,(H2,19,20,21)/b5-4+;;
InChIKeyHYEFSXPLTFKSEZ-SFKRKKMESA-N
MW1306.33 g/mol
LogP0.26
Rot. Bonds20

About 1-O-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 4-O-tert-butyl butanedioate;4-O-tert-butyl 1-O-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] butanedioate;4-O-tert-butyl 1-O-[[4,5,6-trihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl] butanedioate

1-O-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 4-O-tert-butyl butanedioate;4-O-tert-butyl 1-O-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] butanedioate;4-O-tert-butyl 1-O-[[4,5,6-trihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl] butanedioate (PubChem CID 158622467) has the molecular formula C60H83N5O27 and a molecular weight of 1306.33 g/mol. Its IUPAC name is 1-O-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 4-O-tert-butyl butanedioate;4-O-tert-butyl 1-O-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] butanedioate;4-O-tert-butyl 1-O-[[4,5,6-trihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl] butanedioate.

Molecular Properties

Compound Name1-O-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 4-O-tert-butyl butanedioate;4-O-tert-butyl 1-O-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] butanedioate;4-O-tert-butyl 1-O-[[4,5,6-trihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl] butanedioate
PubChem CID158622467
Molecular FormulaC60H83N5O27
Molecular Weight1306.33 g/mol
Exact Mass1305.53
IUPAC Name1-O-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 4-O-tert-butyl butanedioate;4-O-tert-butyl 1-O-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] butanedioate;4-O-tert-butyl 1-O-[[4,5,6-trihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl] butanedioate
SMILESCC(C)(C)OC(=O)CCC(=O)OCC1OC(O)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O.CC(C)(C)OC(=O)CCC(=O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1O.CC(C)(C)OC(=O)CCC(=O)Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1
InChIInChI=1S/C22H24O6.C20H34O14.C18H25N5O7/c1-22(2,3)28-21(26)11-10-20(25)27-19-8-6-15(7-9-19)4-5-16-12-17(23)14-18(24)13-16;1-20(2,3)34-11(23)5-4-10(22)30-7-9-17(14(26)15(27)18(29)31-9)33-19-16(28)13(25)12(24)8(6-21)32-19;1-18(2,3)30-11(25)5-4-10(24)28-6-9-13(26)14(27)17(29-9)23-8-22-12-15(19)20-7-21-16(12)23/h4-9,12-14,23-24H,10-11H2,1-3H3;8-9,12-19,21,24-29H,4-7H2,1-3H3;7-9,13-14,17,26-27H,4-6H2,1-3H3,(H2,19,20,21)/b5-4+;;
InChIKeyHYEFSXPLTFKSEZ-SFKRKKMESA-N
XLogP0.26
TPSA486.87 Ų
H-Bond Donors12
H-Bond Acceptors32
Rotatable Bonds20
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001306.33
LogP ≤ 50.26
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 1-O-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 4-O-tert-butyl butanedioate;4-O-tert-butyl 1-O-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] butanedioate;4-O-tert-butyl 1-O-[[4,5,6-trihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl] butanedioate with MolForge

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Related Compounds

1-O-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 4-O-[3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-3-oxo-4-(4-oxopentanoyloxy)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] butanedioate;4-O-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] 1-O-[3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E,11E)-3,7,12-trimethyltetradeca-1,3,5,7,9,11,13-heptaenyl]cyclohex-3-en-1-yl] butanedioate;1-O-[[4,5,6-trihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl] 4-O-[3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E,11E,13E)-3,7,12-trimethylpentadeca-1,3,5,7,9,11,13-heptaenyl]cyclohex-3-en-1-yl] butanedioate;[3,5,5-trimethyl-4-[(1E,3E)-3-methylhexa-1,3,5-trienyl]-2-oxocyclohex-3-en-1-yl] 4-oxopentanoate;[3,5,5-trimethyl-4-[(1E,3E)-3-methylpenta-1,3-dienyl]-2-oxocyclohex-3-en-1-yl] 4-oxopentanoate
CID 158589507
1-O-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 4-O-[3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-3-oxo-4-(4-oxopentanoyloxy)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] butanedioate;4-O-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] 1-O-[3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E,11E)-3,7,12-trimethyltetradeca-1,3,5,7,9,11,13-heptaenyl]cyclohex-3-en-1-yl] butanedioate;1-O-[[3-(6-ethyl-3,4,5-trihydroxyoxan-2-yl)oxy-4,5,6-trihydroxyoxan-2-yl]methyl] 4-O-[3,5,5-trimethyl-4-[(1E,3E)-3-methylhexa-1,3,5-trienyl]-2-oxocyclohex-3-en-1-yl] butanedioate;1-O-[[4,5,6-trihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl] 4-O-[3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E,11E)-3,7,12-trimethylpentadeca-1,3,5,7,9,11,14-heptaenyl]cyclohex-3-en-1-yl] butanedioate;[3,5,5-trimethyl-4-[(1E,3E)-3-methylhexa-1,3,5-trienyl]-2-oxocyclohex-3-en-1-yl] 4-oxopentanoate
CID 158561875
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 5-amino-4-oxopentanoate
CID 25195267
[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-methoxyacetate
CID 13038370
2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 191
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 23279550
(2S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 163837057
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolane-3,4-diol
CID 123223819
(2R,3R,4S,5R)-2-(6-(15N)azanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11129405
(2R,3S,4S,5R,6R,7R)-7-(6-aminopurin-9-yl)-2-(hydroxymethyl)-6-methoxyoxepane-3,4,5-triol
CID 58940512
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;trifluoromethanesulfonic acid
CID 87060048
2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;hydrochloride
CID 18755237

Frequently Asked Questions

What is the IUPAC name of 1-O-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 4-O-tert-butyl butanedioate;4-O-tert-butyl 1-O-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] butanedioate;4-O-tert-butyl 1-O-[[4,5,6-trihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl] butanedioate?
The IUPAC name of 1-O-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 4-O-tert-butyl butanedioate;4-O-tert-butyl 1-O-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] butanedioate;4-O-tert-butyl 1-O-[[4,5,6-trihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl] butanedioate (CID 158622467) is 1-O-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 4-O-tert-butyl butanedioate;4-O-tert-butyl 1-O-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] butanedioate;4-O-tert-butyl 1-O-[[4,5,6-trihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl] butanedioate.
What is the SMILES notation for 1-O-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 4-O-tert-butyl butanedioate;4-O-tert-butyl 1-O-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] butanedioate;4-O-tert-butyl 1-O-[[4,5,6-trihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl] butanedioate?
The canonical SMILES for 1-O-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 4-O-tert-butyl butanedioate;4-O-tert-butyl 1-O-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] butanedioate;4-O-tert-butyl 1-O-[[4,5,6-trihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl] butanedioate is CC(C)(C)OC(=O)CCC(=O)OCC1OC(O)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O.CC(C)(C)OC(=O)CCC(=O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1O.CC(C)(C)OC(=O)CCC(=O)Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1.
What is the InChIKey of 1-O-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 4-O-tert-butyl butanedioate;4-O-tert-butyl 1-O-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] butanedioate;4-O-tert-butyl 1-O-[[4,5,6-trihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl] butanedioate?
The InChIKey is HYEFSXPLTFKSEZ-SFKRKKMESA-N. The full InChI is InChI=1S/C22H24O6.C20H34O14.C18H25N5O7/c1-22(2,3)28-21(26)11-10-20(25)27-19-8-6-15(7-9-19)4-5-16-12-17(23)14-18(24)13-16;1-20(2,3)34-11(23)5-4-10(22)30-7-9-17(14(26)15(27)18(29)31-9)33-19-16(28)13(25)12(24)8(6-21)32-19;1-18(2,3)30-11(25)5-4-10(24)28-6-9-13(26)14(27)17(29-9)23-8-22-12-15(19)20-7-21-16(12)23/h4-9,12-14,23-24H,10-11H2,1-3H3;8-9,12-19,21,24-29H,4-7H2,1-3H3;7-9,13-14,17,26-27H,4-6H2,1-3H3,(H2,19,20,21)/b5-4+;;.
What are the key properties of 1-O-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 4-O-tert-butyl butanedioate;4-O-tert-butyl 1-O-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] butanedioate;4-O-tert-butyl 1-O-[[4,5,6-trihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl] butanedioate?
1-O-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 4-O-tert-butyl butanedioate;4-O-tert-butyl 1-O-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] butanedioate;4-O-tert-butyl 1-O-[[4,5,6-trihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl] butanedioate has a molecular weight of 1306.33 g/mol, XLogP of 0.26, 20 rotatable bonds, 12 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 4-O-tert-butyl butanedioate;4-O-tert-butyl 1-O-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] butanedioate;4-O-tert-butyl 1-O-[[4,5,6-trihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl] butanedioate is sourced from PubChem (CID 158622467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).