9-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(2-phenylethylamino)-1H-purin-6-one

C18H21N5O5 — CID 137230453

IUPAC9-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(2-phenylethylamino)-1H-purin-6-one
SMILESO=c1[nH]cnc2c1nc(NCCc1ccccc1)n2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H21N5O5/c24-8-11-13(25)14(26)17(28-11)23-15-12(16(27)21-9-20-15)22-18(23)19-7-6-10-4-2-1-3-5-10/h1-5,9,11,13-14,17,24-26H,6-8H2,(H,19,22)(H,20,21,27)/t11-,13-,14-,17-/m0/s1
InChIKeyUOQGPPLPYHHFEN-MJFSBKNWSA-N
MW387.40 g/mol
LogP-0.61
Rot. Bonds6

About 9-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(2-phenylethylamino)-1H-purin-6-one

9-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(2-phenylethylamino)-1H-purin-6-one (PubChem CID 137230453) has the molecular formula C18H21N5O5 and a molecular weight of 387.40 g/mol. Its IUPAC name is 9-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(2-phenylethylamino)-1H-purin-6-one.

Molecular Properties

Compound Name9-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(2-phenylethylamino)-1H-purin-6-one
PubChem CID137230453
Molecular FormulaC18H21N5O5
Molecular Weight387.40 g/mol
Exact Mass387.15
IUPAC Name9-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(2-phenylethylamino)-1H-purin-6-one
SMILESO=c1[nH]cnc2c1nc(NCCc1ccccc1)n2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H21N5O5/c24-8-11-13(25)14(26)17(28-11)23-15-12(16(27)21-9-20-15)22-18(23)19-7-6-10-4-2-1-3-5-10/h1-5,9,11,13-14,17,24-26H,6-8H2,(H,19,22)(H,20,21,27)/t11-,13-,14-,17-/m0/s1
InChIKeyUOQGPPLPYHHFEN-MJFSBKNWSA-N
XLogP-0.61
TPSA145.52 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 5-0.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Related Compounds

2-[6-amino-8-(2-phenylethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 4599830
8-(6-aminohexylamino)-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135505941
9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-hydrazinyl-1H-purin-6-one
CID 135488830
9-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(methylamino)-1H-purin-6-one
CID 137161134
9-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(methylamino)-1H-purin-6-one
CID 135583588
8-amino-9-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 162785253
8-bromo-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 136847037
(2R,3R,4S,5R)-2-[6-amino-8-[2-[4-(aminomethyl)phenyl]ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 151710645
9-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(4-ethoxyanilino)-1H-purin-6-one
CID 135898184
9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(4-methoxyphenyl)-1H-purin-6-one
CID 137206115
9-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(3R)-3-phenylpyrrolidin-1-yl]-1H-purin-6-one
CID 135737013
9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-piperazin-1-yl-1H-purin-6-one
CID 135420339

Frequently Asked Questions

What is the IUPAC name of 9-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(2-phenylethylamino)-1H-purin-6-one?
The IUPAC name of 9-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(2-phenylethylamino)-1H-purin-6-one (CID 137230453) is 9-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(2-phenylethylamino)-1H-purin-6-one.
What is the SMILES notation for 9-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(2-phenylethylamino)-1H-purin-6-one?
The canonical SMILES for 9-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(2-phenylethylamino)-1H-purin-6-one is O=c1[nH]cnc2c1nc(NCCc1ccccc1)n2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O.
What is the InChIKey of 9-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(2-phenylethylamino)-1H-purin-6-one?
The InChIKey is UOQGPPLPYHHFEN-MJFSBKNWSA-N. The full InChI is InChI=1S/C18H21N5O5/c24-8-11-13(25)14(26)17(28-11)23-15-12(16(27)21-9-20-15)22-18(23)19-7-6-10-4-2-1-3-5-10/h1-5,9,11,13-14,17,24-26H,6-8H2,(H,19,22)(H,20,21,27)/t11-,13-,14-,17-/m0/s1.
What are the key properties of 9-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(2-phenylethylamino)-1H-purin-6-one?
9-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(2-phenylethylamino)-1H-purin-6-one has a molecular weight of 387.40 g/mol, XLogP of -0.61, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(2-phenylethylamino)-1H-purin-6-one is sourced from PubChem (CID 137230453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).