[(2R,4S,5R)-5-[6-[(4-butanoyloxy-3-methoxyphenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl butanoate

C26H33N5O8 — CID 89412389

IUPAC[(2R,4S,5R)-5-[6-[(4-butanoyloxy-3-methoxyphenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl butanoate
SMILESCCCC(=O)OC[C@H]1O[C@@H](n2cnc3c(NCc4ccc(OC(=O)CCC)c(OC)c4)ncnc32)[C@@H](O)C1O
InChIInChI=1S/C26H33N5O8/c1-4-6-19(32)37-12-18-22(34)23(35)26(39-18)31-14-30-21-24(28-13-29-25(21)31)27-11-15-8-9-16(17(10-15)36-3)38-20(33)7-5-2/h8-10,13-14,18,22-23,26,34-35H,4-7,11-12H2,1-3H3,(H,27,28,29)/t18-,22?,23+,26-/m1/s1
InChIKeyLHBSYYIRIZDFNZ-RCTVPMLTSA-N
MW543.58 g/mol
LogP2.12
Rot. Bonds12

About [(2R,4S,5R)-5-[6-[(4-butanoyloxy-3-methoxyphenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl butanoate

[(2R,4S,5R)-5-[6-[(4-butanoyloxy-3-methoxyphenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl butanoate (PubChem CID 89412389) has the molecular formula C26H33N5O8 and a molecular weight of 543.58 g/mol. Its IUPAC name is [(2R,4S,5R)-5-[6-[(4-butanoyloxy-3-methoxyphenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl butanoate.

Molecular Properties

Compound Name[(2R,4S,5R)-5-[6-[(4-butanoyloxy-3-methoxyphenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl butanoate
PubChem CID89412389
Molecular FormulaC26H33N5O8
Molecular Weight543.58 g/mol
Exact Mass543.23
IUPAC Name[(2R,4S,5R)-5-[6-[(4-butanoyloxy-3-methoxyphenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl butanoate
SMILESCCCC(=O)OC[C@H]1O[C@@H](n2cnc3c(NCc4ccc(OC(=O)CCC)c(OC)c4)ncnc32)[C@@H](O)C1O
InChIInChI=1S/C26H33N5O8/c1-4-6-19(32)37-12-18-22(34)23(35)26(39-18)31-14-30-21-24(28-13-29-25(21)31)27-11-15-8-9-16(17(10-15)36-3)38-20(33)7-5-2/h8-10,13-14,18,22-23,26,34-35H,4-7,11-12H2,1-3H3,(H,27,28,29)/t18-,22?,23+,26-/m1/s1
InChIKeyLHBSYYIRIZDFNZ-RCTVPMLTSA-N
XLogP2.12
TPSA167.15 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.58
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

[4-[[[9-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]methyl]-2-methoxyphenyl] butanoate
CID 89412794
[(2R,3S,4R,5R)-5-[6-[(3,4-dimethoxyphenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl octanoate
CID 50902466
(2R,3S,5R)-2-[6-[(3,4-dimethoxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 71267694
[(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
[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)-3,4-dihydroxy-5-[6-[(4-hydroxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 50902646
[(2R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl benzoate
CID 66842738
[(2R,4S,5R)-3,4-dihydroxy-5-[6-[(4-hydroxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl N-(aminomethyl)carbamate
CID 160843986
(2R,3S,4S,5R)-2-(hydroxymethyl)-5-[6-[(4-methoxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 121398032
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(2,4,5-trimethoxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 66754342
[(2R,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxyphosphonamidous acid
CID 54448047

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5R)-5-[6-[(4-butanoyloxy-3-methoxyphenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl butanoate?
The IUPAC name of [(2R,4S,5R)-5-[6-[(4-butanoyloxy-3-methoxyphenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl butanoate (CID 89412389) is [(2R,4S,5R)-5-[6-[(4-butanoyloxy-3-methoxyphenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl butanoate.
What is the SMILES notation for [(2R,4S,5R)-5-[6-[(4-butanoyloxy-3-methoxyphenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl butanoate?
The canonical SMILES for [(2R,4S,5R)-5-[6-[(4-butanoyloxy-3-methoxyphenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl butanoate is CCCC(=O)OC[C@H]1O[C@@H](n2cnc3c(NCc4ccc(OC(=O)CCC)c(OC)c4)ncnc32)[C@@H](O)C1O.
What is the InChIKey of [(2R,4S,5R)-5-[6-[(4-butanoyloxy-3-methoxyphenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl butanoate?
The InChIKey is LHBSYYIRIZDFNZ-RCTVPMLTSA-N. The full InChI is InChI=1S/C26H33N5O8/c1-4-6-19(32)37-12-18-22(34)23(35)26(39-18)31-14-30-21-24(28-13-29-25(21)31)27-11-15-8-9-16(17(10-15)36-3)38-20(33)7-5-2/h8-10,13-14,18,22-23,26,34-35H,4-7,11-12H2,1-3H3,(H,27,28,29)/t18-,22?,23+,26-/m1/s1.
What are the key properties of [(2R,4S,5R)-5-[6-[(4-butanoyloxy-3-methoxyphenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl butanoate?
[(2R,4S,5R)-5-[6-[(4-butanoyloxy-3-methoxyphenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl butanoate has a molecular weight of 543.58 g/mol, XLogP of 2.12, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5R)-5-[6-[(4-butanoyloxy-3-methoxyphenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl butanoate is sourced from PubChem (CID 89412389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).