[(2R,3R,5R)-3,4-dihydroxy-5-[6-[[(1S)-1-phenylpropyl]amino]purin-9-yl]oxolan-2-yl]methyl 3-(4-methylphenyl)propanoate

C29H33N5O5 — CID 71267998

IUPAC[(2R,3R,5R)-3,4-dihydroxy-5-[6-[[(1S)-1-phenylpropyl]amino]purin-9-yl]oxolan-2-yl]methyl 3-(4-methylphenyl)propanoate
SMILESCC[C@H](Nc1ncnc2c1ncn2[C@@H]1O[C@H](COC(=O)CCc2ccc(C)cc2)[C@H](O)C1O)c1ccccc1
InChIInChI=1S/C29H33N5O5/c1-3-21(20-7-5-4-6-8-20)33-27-24-28(31-16-30-27)34(17-32-24)29-26(37)25(36)22(39-29)15-38-23(35)14-13-19-11-9-18(2)10-12-19/h4-12,16-17,21-22,25-26,29,36-37H,3,13-15H2,1-2H3,(H,30,31,33)/t21-,22+,25-,26?,29+/m0/s1
InChIKeyGLJAXPZLPOFBNH-IMNCRANDSA-N
MW531.61 g/mol
LogP3.49
Rot. Bonds10

About [(2R,3R,5R)-3,4-dihydroxy-5-[6-[[(1S)-1-phenylpropyl]amino]purin-9-yl]oxolan-2-yl]methyl 3-(4-methylphenyl)propanoate

[(2R,3R,5R)-3,4-dihydroxy-5-[6-[[(1S)-1-phenylpropyl]amino]purin-9-yl]oxolan-2-yl]methyl 3-(4-methylphenyl)propanoate (PubChem CID 71267998) has the molecular formula C29H33N5O5 and a molecular weight of 531.61 g/mol. Its IUPAC name is [(2R,3R,5R)-3,4-dihydroxy-5-[6-[[(1S)-1-phenylpropyl]amino]purin-9-yl]oxolan-2-yl]methyl 3-(4-methylphenyl)propanoate.

Molecular Properties

Compound Name[(2R,3R,5R)-3,4-dihydroxy-5-[6-[[(1S)-1-phenylpropyl]amino]purin-9-yl]oxolan-2-yl]methyl 3-(4-methylphenyl)propanoate
PubChem CID71267998
Molecular FormulaC29H33N5O5
Molecular Weight531.61 g/mol
Exact Mass531.25
IUPAC Name[(2R,3R,5R)-3,4-dihydroxy-5-[6-[[(1S)-1-phenylpropyl]amino]purin-9-yl]oxolan-2-yl]methyl 3-(4-methylphenyl)propanoate
SMILESCC[C@H](Nc1ncnc2c1ncn2[C@@H]1O[C@H](COC(=O)CCc2ccc(C)cc2)[C@H](O)C1O)c1ccccc1
InChIInChI=1S/C29H33N5O5/c1-3-21(20-7-5-4-6-8-20)33-27-24-28(31-16-30-27)34(17-32-24)29-26(37)25(36)22(39-29)15-38-23(35)14-13-19-11-9-18(2)10-12-19/h4-12,16-17,21-22,25-26,29,36-37H,3,13-15H2,1-2H3,(H,30,31,33)/t21-,22+,25-,26?,29+/m0/s1
InChIKeyGLJAXPZLPOFBNH-IMNCRANDSA-N
XLogP3.49
TPSA131.62 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.61
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

[(2R,5R)-3,4-dihydroxy-5-[6-[[(1R)-1-phenylpropyl]amino]purin-9-yl]oxolan-2-yl]methyl acetate
CID 163724782
[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,5R)-2-[6-(1,2-diphenylethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 71267752
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-methylbenzoyl)amino]purin-9-yl]oxolan-2-yl]methyl 4-methylbenzoate
CID 23278061
[(2R,4S,5R)-5-[6-[(4-butanoyloxy-3-methoxyphenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl butanoate
CID 89412389
(2R,3R,5R)-2-(hydroxymethyl)-5-[6-[[(1S)-1-phenylethyl]amino]purin-9-yl]oxolane-3,4-diol
CID 71267965
(2R,3S,4R,5R)-2-(methoxymethyl)-5-[6-[[(2R)-1-phenylpropan-2-yl]amino]purin-9-yl]oxolane-3,4-diol
CID 22986922
[(2R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl benzoate
CID 66842738
2-(hydroxymethyl)-5-[6-[[(1S)-1-(4-methylphenyl)ethyl]amino]purin-9-yl]oxolane-3,4-diol
CID 137395224
[(2R,3S,4R,5R)-5-(6-acetamidopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate
CID 23278063
(2R,3S,4R,5R)-4-amino-5-[6-(benzhydrylamino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 11133806
[(2R,3S,4S,5R)-3,4-dihydroxy-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl butanoate
CID 54316843

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5R)-3,4-dihydroxy-5-[6-[[(1S)-1-phenylpropyl]amino]purin-9-yl]oxolan-2-yl]methyl 3-(4-methylphenyl)propanoate?
The IUPAC name of [(2R,3R,5R)-3,4-dihydroxy-5-[6-[[(1S)-1-phenylpropyl]amino]purin-9-yl]oxolan-2-yl]methyl 3-(4-methylphenyl)propanoate (CID 71267998) is [(2R,3R,5R)-3,4-dihydroxy-5-[6-[[(1S)-1-phenylpropyl]amino]purin-9-yl]oxolan-2-yl]methyl 3-(4-methylphenyl)propanoate.
What is the SMILES notation for [(2R,3R,5R)-3,4-dihydroxy-5-[6-[[(1S)-1-phenylpropyl]amino]purin-9-yl]oxolan-2-yl]methyl 3-(4-methylphenyl)propanoate?
The canonical SMILES for [(2R,3R,5R)-3,4-dihydroxy-5-[6-[[(1S)-1-phenylpropyl]amino]purin-9-yl]oxolan-2-yl]methyl 3-(4-methylphenyl)propanoate is CC[C@H](Nc1ncnc2c1ncn2[C@@H]1O[C@H](COC(=O)CCc2ccc(C)cc2)[C@H](O)C1O)c1ccccc1.
What is the InChIKey of [(2R,3R,5R)-3,4-dihydroxy-5-[6-[[(1S)-1-phenylpropyl]amino]purin-9-yl]oxolan-2-yl]methyl 3-(4-methylphenyl)propanoate?
The InChIKey is GLJAXPZLPOFBNH-IMNCRANDSA-N. The full InChI is InChI=1S/C29H33N5O5/c1-3-21(20-7-5-4-6-8-20)33-27-24-28(31-16-30-27)34(17-32-24)29-26(37)25(36)22(39-29)15-38-23(35)14-13-19-11-9-18(2)10-12-19/h4-12,16-17,21-22,25-26,29,36-37H,3,13-15H2,1-2H3,(H,30,31,33)/t21-,22+,25-,26?,29+/m0/s1.
What are the key properties of [(2R,3R,5R)-3,4-dihydroxy-5-[6-[[(1S)-1-phenylpropyl]amino]purin-9-yl]oxolan-2-yl]methyl 3-(4-methylphenyl)propanoate?
[(2R,3R,5R)-3,4-dihydroxy-5-[6-[[(1S)-1-phenylpropyl]amino]purin-9-yl]oxolan-2-yl]methyl 3-(4-methylphenyl)propanoate has a molecular weight of 531.61 g/mol, XLogP of 3.49, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,5R)-3,4-dihydroxy-5-[6-[[(1S)-1-phenylpropyl]amino]purin-9-yl]oxolan-2-yl]methyl 3-(4-methylphenyl)propanoate is sourced from PubChem (CID 71267998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).