benzoic acid;9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-2,6-dione

C17H18N4O8 — CID 174549240

IUPACbenzoic acid;9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-2,6-dione
SMILESO=C(O)c1ccccc1.O=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1
InChIInChI=1S/C10H12N4O6.C7H6O2/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18;8-7(9)6-4-2-1-3-5-6/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19);1-5H,(H,8,9)/t3-,5-,6-,9-;/m1./s1
InChIKeyDUMPMEKMDBZHCP-GWTDSMLYSA-N
MW406.35 g/mol
LogP-1.59
Rot. Bonds3

About benzoic acid;9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-2,6-dione

benzoic acid;9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-2,6-dione (PubChem CID 174549240) has the molecular formula C17H18N4O8 and a molecular weight of 406.35 g/mol. Its IUPAC name is benzoic acid;9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-2,6-dione.

Molecular Properties

Compound Namebenzoic acid;9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-2,6-dione
PubChem CID174549240
Molecular FormulaC17H18N4O8
Molecular Weight406.35 g/mol
Exact Mass406.11
IUPAC Namebenzoic acid;9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-2,6-dione
SMILESO=C(O)c1ccccc1.O=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1
InChIInChI=1S/C10H12N4O6.C7H6O2/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18;8-7(9)6-4-2-1-3-5-6/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19);1-5H,(H,8,9)/t3-,5-,6-,9-;/m1./s1
InChIKeyDUMPMEKMDBZHCP-GWTDSMLYSA-N
XLogP-1.59
TPSA190.76 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.35
LogP ≤ 5-1.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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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
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-2,6-dione;2-hydroxyethyl(trimethyl)azanium
CID 174274161
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-sulfanylidene-3H-purin-6-one
CID 10266795
2-[(2R,5S)-5-(2,6-dioxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetic acid
CID 70526207
N-[9-[(2S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]benzamide
CID 137263780
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one;benzoic acid
CID 175594852
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
[(2S,3R,4S,5S)-5-(2,6-dioxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 174819933
(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
5-amino-1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carboxamide;9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-sulfanylidene-3H-purin-6-one
CID 158483348

Frequently Asked Questions

What is the IUPAC name of benzoic acid;9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-2,6-dione?
The IUPAC name of benzoic acid;9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-2,6-dione (CID 174549240) is benzoic acid;9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-2,6-dione.
What is the SMILES notation for benzoic acid;9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-2,6-dione?
The canonical SMILES for benzoic acid;9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-2,6-dione is O=C(O)c1ccccc1.O=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1.
What is the InChIKey of benzoic acid;9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-2,6-dione?
The InChIKey is DUMPMEKMDBZHCP-GWTDSMLYSA-N. The full InChI is InChI=1S/C10H12N4O6.C7H6O2/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18;8-7(9)6-4-2-1-3-5-6/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19);1-5H,(H,8,9)/t3-,5-,6-,9-;/m1./s1.
What are the key properties of benzoic acid;9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-2,6-dione?
benzoic acid;9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-2,6-dione has a molecular weight of 406.35 g/mol, XLogP of -1.59, 3 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-2,6-dione is sourced from PubChem (CID 174549240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).