9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-phenyl-7H-purin-8-one

C16H16N4O5 — CID 11035318

IUPAC9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-phenyl-7H-purin-8-one
SMILESO=c1[nH]c2c(-c3ccccc3)ncnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C16H16N4O5/c21-6-9-12(22)13(23)15(25-9)20-14-11(19-16(20)24)10(17-7-18-14)8-4-2-1-3-5-8/h1-5,7,9,12-13,15,21-23H,6H2,(H,19,24)/t9-,12-,13-,15-/m1/s1
InChIKeyFJOUIIXIERLYIM-QGMIFYJMSA-N
MW344.33 g/mol
LogP-0.60
Rot. Bonds3

About 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-phenyl-7H-purin-8-one

9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-phenyl-7H-purin-8-one (PubChem CID 11035318) has the molecular formula C16H16N4O5 and a molecular weight of 344.33 g/mol. Its IUPAC name is 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-phenyl-7H-purin-8-one.

Molecular Properties

Compound Name9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-phenyl-7H-purin-8-one
PubChem CID11035318
Molecular FormulaC16H16N4O5
Molecular Weight344.33 g/mol
Exact Mass344.11
IUPAC Name9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-phenyl-7H-purin-8-one
SMILESO=c1[nH]c2c(-c3ccccc3)ncnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C16H16N4O5/c21-6-9-12(22)13(23)15(25-9)20-14-11(19-16(20)24)10(17-7-18-14)8-4-2-1-3-5-8/h1-5,7,9,12-13,15,21-23H,6H2,(H,19,24)/t9-,12-,13-,15-/m1/s1
InChIKeyFJOUIIXIERLYIM-QGMIFYJMSA-N
XLogP-0.60
TPSA133.49 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.33
LogP ≤ 5-0.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,7-diphenylpteridine-2,4-dione
CID 51349359
(2R,3R,4S,5R)-2-[8-(dimethylamino)-6-phenylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10937570
1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pteridine-2,4-dione
CID 23423401
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-phenylthieno[3,2-d]pyrimidine-2,4-dione
CID 10339482
2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-phenyl-1H-purin-6-one
CID 137092598
1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-fluoropyrimidine-2,4-dione
CID 1817
(2R,3R,4S,5R)-2-(2-bromo-6-phenylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 10949556
9-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,7-dihydropurine-2,6,8-trione
CID 133145240
9-[(3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-sulfanylidene-1,7-dihydropurin-6-one
CID 135623714
13-amino-8-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(13),2(7),5,9,11-pentaen-3-one
CID 135543622
(2R,3R,4S,5R)-2-(2,6-diphenylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11058553
3-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidine-2,4-dione
CID 131876298

Frequently Asked Questions

What is the IUPAC name of 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-phenyl-7H-purin-8-one?
The IUPAC name of 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-phenyl-7H-purin-8-one (CID 11035318) is 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-phenyl-7H-purin-8-one.
What is the SMILES notation for 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-phenyl-7H-purin-8-one?
The canonical SMILES for 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-phenyl-7H-purin-8-one is O=c1[nH]c2c(-c3ccccc3)ncnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-phenyl-7H-purin-8-one?
The InChIKey is FJOUIIXIERLYIM-QGMIFYJMSA-N. The full InChI is InChI=1S/C16H16N4O5/c21-6-9-12(22)13(23)15(25-9)20-14-11(19-16(20)24)10(17-7-18-14)8-4-2-1-3-5-8/h1-5,7,9,12-13,15,21-23H,6H2,(H,19,24)/t9-,12-,13-,15-/m1/s1.
What are the key properties of 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-phenyl-7H-purin-8-one?
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-phenyl-7H-purin-8-one has a molecular weight of 344.33 g/mol, XLogP of -0.60, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-phenyl-7H-purin-8-one is sourced from PubChem (CID 11035318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).