2-[(2R,5S)-5-(2,6-dioxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetic acid

C11H12N4O8 — CID 70526207

IUPAC2-[(2R,5S)-5-(2,6-dioxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetic acid
SMILESO=C(O)C(O)[C@@H]1O[C@H](n2cnc3c(=O)[nH]c(=O)[nH]c32)C(O)C1O
InChIInChI=1S/C11H12N4O8/c16-3-4(17)9(23-6(3)5(18)10(20)21)15-1-12-2-7(15)13-11(22)14-8(2)19/h1,3-6,9,16-18H,(H,20,21)(H2,13,14,19,22)/t3?,4?,5?,6-,9+/m1/s1
InChIKeySLBFDOCCSVJPEU-BVUHACDHSA-N
MW328.24 g/mol
LogP-3.52
Rot. Bonds3

About 2-[(2R,5S)-5-(2,6-dioxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetic acid

2-[(2R,5S)-5-(2,6-dioxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetic acid (PubChem CID 70526207) has the molecular formula C11H12N4O8 and a molecular weight of 328.24 g/mol. Its IUPAC name is 2-[(2R,5S)-5-(2,6-dioxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[(2R,5S)-5-(2,6-dioxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetic acid
PubChem CID70526207
Molecular FormulaC11H12N4O8
Molecular Weight328.24 g/mol
Exact Mass328.07
IUPAC Name2-[(2R,5S)-5-(2,6-dioxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetic acid
SMILESO=C(O)C(O)[C@@H]1O[C@H](n2cnc3c(=O)[nH]c(=O)[nH]c32)C(O)C1O
InChIInChI=1S/C11H12N4O8/c16-3-4(17)9(23-6(3)5(18)10(20)21)15-1-12-2-7(15)13-11(22)14-8(2)19/h1,3-6,9,16-18H,(H,20,21)(H2,13,14,19,22)/t3?,4?,5?,6-,9+/m1/s1
InChIKeySLBFDOCCSVJPEU-BVUHACDHSA-N
XLogP-3.52
TPSA190.76 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.24
LogP ≤ 5-3.52
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze 2-[(2R,5S)-5-(2,6-dioxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetic acid with MolForge

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Related Compounds

9-[(3S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-2,6-dione
CID 171699514
9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-2,6-dione;dihydrate
CID 22508218
benzoic acid;9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-2,6-dione
CID 174549240
[(2S,3R,4S,5S)-5-(2,6-dioxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 174819933
[1-[(2S,3S,4R,5R)-5-(2,6-dioxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]propoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 54023360
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-2,6-dione;2-hydroxyethyl(trimethyl)azanium
CID 174274161
(2,6-dioxo-3H-purin-9-yl) [(2R,3S,4R,5R)-5-(2,6-dioxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 175265142
2-[3,4-dihydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-hydroxyacetic acid
CID 43915124
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-sulfanylidene-3H-purin-6-one
CID 10266795
2-[(2S,5R)-5-[6-[(1-amino-1-oxopropan-2-yl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetic acid
CID 70581078
9-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3H-purine-2,6-dione
CID 66649260
9-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-2,6-dione
CID 57169553

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,5S)-5-(2,6-dioxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetic acid?
The IUPAC name of 2-[(2R,5S)-5-(2,6-dioxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetic acid (CID 70526207) is 2-[(2R,5S)-5-(2,6-dioxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[(2R,5S)-5-(2,6-dioxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[(2R,5S)-5-(2,6-dioxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetic acid is O=C(O)C(O)[C@@H]1O[C@H](n2cnc3c(=O)[nH]c(=O)[nH]c32)C(O)C1O.
What is the InChIKey of 2-[(2R,5S)-5-(2,6-dioxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetic acid?
The InChIKey is SLBFDOCCSVJPEU-BVUHACDHSA-N. The full InChI is InChI=1S/C11H12N4O8/c16-3-4(17)9(23-6(3)5(18)10(20)21)15-1-12-2-7(15)13-11(22)14-8(2)19/h1,3-6,9,16-18H,(H,20,21)(H2,13,14,19,22)/t3?,4?,5?,6-,9+/m1/s1.
What are the key properties of 2-[(2R,5S)-5-(2,6-dioxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetic acid?
2-[(2R,5S)-5-(2,6-dioxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetic acid has a molecular weight of 328.24 g/mol, XLogP of -3.52, 3 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,5S)-5-(2,6-dioxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetic acid is sourced from PubChem (CID 70526207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).