9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-9-ium-7-carboxylic acid

C11H13N4O7+ — CID 175980960

IUPAC9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-9-ium-7-carboxylic acid
SMILESO=C(O)n1c[n+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc[nH]c(=O)c21
InChIInChI=1S/C11H12N4O7/c16-1-4-6(17)7(18)10(22-4)15-3-14(11(20)21)5-8(15)12-2-13-9(5)19/h2-4,6-7,10,16-18H,1H2,(H-,12,13,19,20,21)/p+1/t4-,6-,7-,10-/m1/s1
InChIKeyWHOJPTUJIWJJAY-KQYNXXCUSA-O
MW313.25 g/mol
LogP-2.85
Rot. Bonds2

About 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-9-ium-7-carboxylic acid

9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-9-ium-7-carboxylic acid (PubChem CID 175980960) has the molecular formula C11H13N4O7+ and a molecular weight of 313.25 g/mol. Its IUPAC name is 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-9-ium-7-carboxylic acid.

Molecular Properties

Compound Name9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-9-ium-7-carboxylic acid
PubChem CID175980960
Molecular FormulaC11H13N4O7+
Molecular Weight313.25 g/mol
Exact Mass313.08
IUPAC Name9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-9-ium-7-carboxylic acid
SMILESO=C(O)n1c[n+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc[nH]c(=O)c21
InChIInChI=1S/C11H12N4O7/c16-1-4-6(17)7(18)10(22-4)15-3-14(11(20)21)5-8(15)12-2-13-9(5)19/h2-4,6-7,10,16-18H,1H2,(H-,12,13,19,20,21)/p+1/t4-,6-,7-,10-/m1/s1
InChIKeyWHOJPTUJIWJJAY-KQYNXXCUSA-O
XLogP-2.85
TPSA161.78 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.25
LogP ≤ 5-2.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-amino-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-1H-purin-9-ium-6-one
CID 137108250
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-1H-purin-9-ium-6-one bromide
CID 137169162
9-[(2R,3R,4S,5R)-2,3-dideuterio-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 175850477
9-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135885678
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
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(4-hydroxybutyl)-1H-purin-9-ium-6-one
CID 135849765
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;mercury
CID 175730179
2-amino-9-[(3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(2-hydroxypropyl)-1H-purin-9-ium-6-one
CID 135590522
copper;9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;palladium
CID 136593515
9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;ethane
CID 143728569
3-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 136772740

Frequently Asked Questions

What is the IUPAC name of 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-9-ium-7-carboxylic acid?
The IUPAC name of 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-9-ium-7-carboxylic acid (CID 175980960) is 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-9-ium-7-carboxylic acid.
What is the SMILES notation for 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-9-ium-7-carboxylic acid?
The canonical SMILES for 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-9-ium-7-carboxylic acid is O=C(O)n1c[n+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc[nH]c(=O)c21.
What is the InChIKey of 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-9-ium-7-carboxylic acid?
The InChIKey is WHOJPTUJIWJJAY-KQYNXXCUSA-O. The full InChI is InChI=1S/C11H12N4O7/c16-1-4-6(17)7(18)10(22-4)15-3-14(11(20)21)5-8(15)12-2-13-9(5)19/h2-4,6-7,10,16-18H,1H2,(H-,12,13,19,20,21)/p+1/t4-,6-,7-,10-/m1/s1.
What are the key properties of 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-9-ium-7-carboxylic acid?
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-9-ium-7-carboxylic acid has a molecular weight of 313.25 g/mol, XLogP of -2.85, 2 rotatable bonds, 5 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-oxo-1H-purin-9-ium-7-carboxylic acid is sourced from PubChem (CID 175980960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).