(3S,4R,5R)-3,4-dihydroxy-5-purin-9-yloxolan-2-one

C9H8N4O4 — CID 16737831

IUPAC(3S,4R,5R)-3,4-dihydroxy-5-purin-9-yloxolan-2-one
SMILESO=C1O[C@@H](n2cnc3cncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C9H8N4O4/c14-5-6(15)9(16)17-8(5)13-3-12-4-1-10-2-11-7(4)13/h1-3,5-6,8,14-15H/t5-,6+,8-/m1/s1
InChIKeyPZIPRLBDYLTVKA-GKROBHDKSA-N
MW236.19 g/mol
LogP-1.40
Rot. Bonds1

About (3S,4R,5R)-3,4-dihydroxy-5-purin-9-yloxolan-2-one

(3S,4R,5R)-3,4-dihydroxy-5-purin-9-yloxolan-2-one (PubChem CID 16737831) has the molecular formula C9H8N4O4 and a molecular weight of 236.19 g/mol. Its IUPAC name is (3S,4R,5R)-3,4-dihydroxy-5-purin-9-yloxolan-2-one.

Molecular Properties

Compound Name(3S,4R,5R)-3,4-dihydroxy-5-purin-9-yloxolan-2-one
PubChem CID16737831
Molecular FormulaC9H8N4O4
Molecular Weight236.19 g/mol
Exact Mass236.05
IUPAC Name(3S,4R,5R)-3,4-dihydroxy-5-purin-9-yloxolan-2-one
SMILESO=C1O[C@@H](n2cnc3cncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C9H8N4O4/c14-5-6(15)9(16)17-8(5)13-3-12-4-1-10-2-11-7(4)13/h1-3,5-6,8,14-15H/t5-,6+,8-/m1/s1
InChIKeyPZIPRLBDYLTVKA-GKROBHDKSA-N
XLogP-1.40
TPSA110.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.19
LogP ≤ 5-1.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(2S,3R,4R,5R)-2-(hydroxymethyl)-5-purin-9-yloxolane-3,4-diol
CID 676112
(2R,3R,4R,5R)-4-fluoro-2-(hydroxymethyl)-5-purin-9-yloxolan-3-ol
CID 56980111
[(2R,3R,5R)-3,4-dihydroxy-5-purin-9-yloxolan-2-yl]methyl dihydrogen phosphate
CID 163766650
2-purin-9-ylcyclohexan-1-ol
CID 517723
[[(2R,3R,5R)-3,4-dihydroxy-5-purin-9-yloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 172677306
[4-hydroxy-2-(methoxymethyl)-5-purin-9-yloxolan-3-yl]oxy-methylphosphinic acid
CID 76783715
(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-purin-9-yloxolan-3-ol
CID 159661828
(2R,3S,4S,5R)-4-fluoro-2-(hydroxymethyl)-5-purin-9-ylthiolan-3-ol
CID 54400741
[(2S,4S)-2-purin-9-yl-1,3-dioxolan-4-yl]methanol
CID 70292310
[[(2R,3S,4R,5S)-3,4-dihydroxy-5-purin-9-yloxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 11593034
[(2S,3R,4R,5R)-4-fluoro-3-methyl-5-purin-9-yloxolan-2-yl]methanamine
CID 158052608
(2S,3S,4R,5R)-2-(2-nitro-2-phenyl-1-sulfanyloxyethyl)-5-purin-9-yloxolane-3,4-diol
CID 87081441

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-3,4-dihydroxy-5-purin-9-yloxolan-2-one?
The IUPAC name of (3S,4R,5R)-3,4-dihydroxy-5-purin-9-yloxolan-2-one (CID 16737831) is (3S,4R,5R)-3,4-dihydroxy-5-purin-9-yloxolan-2-one.
What is the SMILES notation for (3S,4R,5R)-3,4-dihydroxy-5-purin-9-yloxolan-2-one?
The canonical SMILES for (3S,4R,5R)-3,4-dihydroxy-5-purin-9-yloxolan-2-one is O=C1O[C@@H](n2cnc3cncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (3S,4R,5R)-3,4-dihydroxy-5-purin-9-yloxolan-2-one?
The InChIKey is PZIPRLBDYLTVKA-GKROBHDKSA-N. The full InChI is InChI=1S/C9H8N4O4/c14-5-6(15)9(16)17-8(5)13-3-12-4-1-10-2-11-7(4)13/h1-3,5-6,8,14-15H/t5-,6+,8-/m1/s1.
What are the key properties of (3S,4R,5R)-3,4-dihydroxy-5-purin-9-yloxolan-2-one?
(3S,4R,5R)-3,4-dihydroxy-5-purin-9-yloxolan-2-one has a molecular weight of 236.19 g/mol, XLogP of -1.40, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-3,4-dihydroxy-5-purin-9-yloxolan-2-one is sourced from PubChem (CID 16737831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).