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

C18H20N4O6 — CID 102315813

IUPAC9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-(2-hydroxy-2-phenylethyl)purin-6-one
SMILESO=c1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2ncn1CC(O)c1ccccc1
InChIInChI=1S/C18H20N4O6/c23-7-12-14(25)15(26)18(28-12)22-9-19-13-16(22)20-8-21(17(13)27)6-11(24)10-4-2-1-3-5-10/h1-5,8-9,11-12,14-15,18,23-26H,6-7H2/t11?,12-,14-,15-,18-/m1/s1
InChIKeyCZLFOPIGWAFGJW-JJPFLPBXSA-N
MW388.38 g/mol
LogP-1.06
Rot. Bonds5

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

9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-(2-hydroxy-2-phenylethyl)purin-6-one (PubChem CID 102315813) has the molecular formula C18H20N4O6 and a molecular weight of 388.38 g/mol. Its IUPAC name is 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-(2-hydroxy-2-phenylethyl)purin-6-one.

Molecular Properties

Compound Name9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-(2-hydroxy-2-phenylethyl)purin-6-one
PubChem CID102315813
Molecular FormulaC18H20N4O6
Molecular Weight388.38 g/mol
Exact Mass388.14
IUPAC Name9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-(2-hydroxy-2-phenylethyl)purin-6-one
SMILESO=c1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2ncn1CC(O)c1ccccc1
InChIInChI=1S/C18H20N4O6/c23-7-12-14(25)15(26)18(28-12)22-9-19-13-16(22)20-8-21(17(13)27)6-11(24)10-4-2-1-3-5-10/h1-5,8-9,11-12,14-15,18,23-26H,6-7H2/t11?,12-,14-,15-,18-/m1/s1
InChIKeyCZLFOPIGWAFGJW-JJPFLPBXSA-N
XLogP-1.06
TPSA142.86 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.38
LogP ≤ 5-1.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

1-butyl-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-one
CID 102152335
(2R,3R,4S,5R)-2-[6-amino-2-[[(2S)-2-hydroxy-2-phenylethyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 15036617
(2R,4S,5R)-2-(hydroxymethyl)-5-[6-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]purin-9-yl]oxolane-3,4-diol
CID 71267798
[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopurin-1-yl]-methylmercury;methylmercury
CID 5257418
(2R,3R,5R)-2-(hydroxymethyl)-5-[6-[[(1S)-1-phenylethyl]amino]purin-9-yl]oxolane-3,4-diol
CID 71267965
9-[3,4-dihydroxy-5-(trityloxymethyl)oxolan-2-yl]-1-propylpurin-6-one
CID 73236688
(2R,3R,4S,5R)-2-(1-ethyl-6-iminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 14825624
(2R,4R,5R)-2-(6-anilinopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11957679
9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135928013
9-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135992491
9-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135885678
1-(cyclopropylmethyl)-9-[3,4-dihydroxy-5-(trityloxymethyl)oxolan-2-yl]purin-6-one
CID 73236705

Frequently Asked Questions

What is the IUPAC name of 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-(2-hydroxy-2-phenylethyl)purin-6-one?
The IUPAC name of 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-(2-hydroxy-2-phenylethyl)purin-6-one (CID 102315813) is 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-(2-hydroxy-2-phenylethyl)purin-6-one.
What is the SMILES notation for 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-(2-hydroxy-2-phenylethyl)purin-6-one?
The canonical SMILES for 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-(2-hydroxy-2-phenylethyl)purin-6-one is O=c1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2ncn1CC(O)c1ccccc1.
What is the InChIKey of 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-(2-hydroxy-2-phenylethyl)purin-6-one?
The InChIKey is CZLFOPIGWAFGJW-JJPFLPBXSA-N. The full InChI is InChI=1S/C18H20N4O6/c23-7-12-14(25)15(26)18(28-12)22-9-19-13-16(22)20-8-21(17(13)27)6-11(24)10-4-2-1-3-5-10/h1-5,8-9,11-12,14-15,18,23-26H,6-7H2/t11?,12-,14-,15-,18-/m1/s1.
What are the key properties of 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-(2-hydroxy-2-phenylethyl)purin-6-one?
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-(2-hydroxy-2-phenylethyl)purin-6-one has a molecular weight of 388.38 g/mol, XLogP of -1.06, 5 rotatable bonds, 4 hydrogen bond donors, and 10 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]-1-(2-hydroxy-2-phenylethyl)purin-6-one is sourced from PubChem (CID 102315813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).