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

C21H25N5O5 — CID 163724782

IUPAC[(2R,5R)-3,4-dihydroxy-5-[6-[[(1R)-1-phenylpropyl]amino]purin-9-yl]oxolan-2-yl]methyl acetate
SMILESCC[C@@H](Nc1ncnc2c1ncn2[C@@H]1O[C@H](COC(C)=O)C(O)C1O)c1ccccc1
InChIInChI=1S/C21H25N5O5/c1-3-14(13-7-5-4-6-8-13)25-19-16-20(23-10-22-19)26(11-24-16)21-18(29)17(28)15(31-21)9-30-12(2)27/h4-8,10-11,14-15,17-18,21,28-29H,3,9H2,1-2H3,(H,22,23,25)/t14-,15-,17?,18?,21-/m1/s1
InChIKeyKUQIQHHPCGIBFG-YZWZYFOXSA-N
MW427.46 g/mol
LogP1.57
Rot. Bonds7

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

[(2R,5R)-3,4-dihydroxy-5-[6-[[(1R)-1-phenylpropyl]amino]purin-9-yl]oxolan-2-yl]methyl acetate (PubChem CID 163724782) has the molecular formula C21H25N5O5 and a molecular weight of 427.46 g/mol. Its IUPAC name is [(2R,5R)-3,4-dihydroxy-5-[6-[[(1R)-1-phenylpropyl]amino]purin-9-yl]oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,5R)-3,4-dihydroxy-5-[6-[[(1R)-1-phenylpropyl]amino]purin-9-yl]oxolan-2-yl]methyl acetate
PubChem CID163724782
Molecular FormulaC21H25N5O5
Molecular Weight427.46 g/mol
Exact Mass427.19
IUPAC Name[(2R,5R)-3,4-dihydroxy-5-[6-[[(1R)-1-phenylpropyl]amino]purin-9-yl]oxolan-2-yl]methyl acetate
SMILESCC[C@@H](Nc1ncnc2c1ncn2[C@@H]1O[C@H](COC(C)=O)C(O)C1O)c1ccccc1
InChIInChI=1S/C21H25N5O5/c1-3-14(13-7-5-4-6-8-13)25-19-16-20(23-10-22-19)26(11-24-16)21-18(29)17(28)15(31-21)9-30-12(2)27/h4-8,10-11,14-15,17-18,21,28-29H,3,9H2,1-2H3,(H,22,23,25)/t14-,15-,17?,18?,21-/m1/s1
InChIKeyKUQIQHHPCGIBFG-YZWZYFOXSA-N
XLogP1.57
TPSA131.62 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

[(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
[(2R,3S,4R,5R)-5-(6-acetamidopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate
CID 23278063
(2R,3S,5R)-2-[6-(1,2-diphenylethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 71267752
(2R,3R,5R)-2-(hydroxymethyl)-5-[6-[[(1S)-1-phenylethyl]amino]purin-9-yl]oxolane-3,4-diol
CID 71267965
(2R,3S,4R,5R)-4-amino-5-[6-(benzhydrylamino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 11133806
(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
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-benzamidopurin-9-yl)oxolan-2-yl]methyl acetate
CID 11785268
(2S,3S,4R)-3,4-dihydroxy-5-[6-(pentan-3-ylamino)purin-9-yl]oxolane-2-carboxylic acid
CID 46874219
N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(2-methoxyethoxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 70020729
2-[[(2R,3S,4R,5R)-5-(6-anilinopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phosphonoacetic acid
CID 118469753
(2R,3R,4S,5R)-2-[6-[[(2R)-1-hydroxybutan-2-yl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 70697553

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-3,4-dihydroxy-5-[6-[[(1R)-1-phenylpropyl]amino]purin-9-yl]oxolan-2-yl]methyl acetate?
The IUPAC name of [(2R,5R)-3,4-dihydroxy-5-[6-[[(1R)-1-phenylpropyl]amino]purin-9-yl]oxolan-2-yl]methyl acetate (CID 163724782) is [(2R,5R)-3,4-dihydroxy-5-[6-[[(1R)-1-phenylpropyl]amino]purin-9-yl]oxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,5R)-3,4-dihydroxy-5-[6-[[(1R)-1-phenylpropyl]amino]purin-9-yl]oxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,5R)-3,4-dihydroxy-5-[6-[[(1R)-1-phenylpropyl]amino]purin-9-yl]oxolan-2-yl]methyl acetate is CC[C@@H](Nc1ncnc2c1ncn2[C@@H]1O[C@H](COC(C)=O)C(O)C1O)c1ccccc1.
What is the InChIKey of [(2R,5R)-3,4-dihydroxy-5-[6-[[(1R)-1-phenylpropyl]amino]purin-9-yl]oxolan-2-yl]methyl acetate?
The InChIKey is KUQIQHHPCGIBFG-YZWZYFOXSA-N. The full InChI is InChI=1S/C21H25N5O5/c1-3-14(13-7-5-4-6-8-13)25-19-16-20(23-10-22-19)26(11-24-16)21-18(29)17(28)15(31-21)9-30-12(2)27/h4-8,10-11,14-15,17-18,21,28-29H,3,9H2,1-2H3,(H,22,23,25)/t14-,15-,17?,18?,21-/m1/s1.
What are the key properties of [(2R,5R)-3,4-dihydroxy-5-[6-[[(1R)-1-phenylpropyl]amino]purin-9-yl]oxolan-2-yl]methyl acetate?
[(2R,5R)-3,4-dihydroxy-5-[6-[[(1R)-1-phenylpropyl]amino]purin-9-yl]oxolan-2-yl]methyl acetate has a molecular weight of 427.46 g/mol, XLogP of 1.57, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-3,4-dihydroxy-5-[6-[[(1R)-1-phenylpropyl]amino]purin-9-yl]oxolan-2-yl]methyl acetate is sourced from PubChem (CID 163724782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).