(2R,3R,4S,5R)-2-(4-amino-1H-imidazol-3-ium-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol

C8H14N3O4+ — CID 134820109

IUPAC(2R,3R,4S,5R)-2-(4-amino-1H-imidazol-3-ium-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1c[nH]c[n+]1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C8H13N3O4/c9-5-1-10-3-11(5)8-7(14)6(13)4(2-12)15-8/h1,3-4,6-8,12-14H,2,9H2/p+1/t4-,6-,7-,8-/m1/s1
InChIKeyNKYAAYKKNSYIIW-XVFCMESISA-O
MW216.22 g/mol
LogP-2.50
Rot. Bonds2

About (2R,3R,4S,5R)-2-(4-amino-1H-imidazol-3-ium-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-(4-amino-1H-imidazol-3-ium-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 134820109) has the molecular formula C8H14N3O4+ and a molecular weight of 216.22 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(4-amino-1H-imidazol-3-ium-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-(4-amino-1H-imidazol-3-ium-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID134820109
Molecular FormulaC8H14N3O4+
Molecular Weight216.22 g/mol
Exact Mass216.10
IUPAC Name(2R,3R,4S,5R)-2-(4-amino-1H-imidazol-3-ium-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1c[nH]c[n+]1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C8H13N3O4/c9-5-1-10-3-11(5)8-7(14)6(13)4(2-12)15-8/h1,3-4,6-8,12-14H,2,9H2/p+1/t4-,6-,7-,8-/m1/s1
InChIKeyNKYAAYKKNSYIIW-XVFCMESISA-O
XLogP-2.50
TPSA115.61 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.22
LogP ≤ 5-2.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R,3R,4S,5R)-2-(4-amino-1H-imidazol-3-ium-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol with MolForge

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Related Compounds

5-Aminoimidazole ribonucleotide
CID 161500
5-Aminoimidazole Ribonucleoside
CID 448820
N5-carboxyaminoimidazole ribonucleotide
CID 25201011
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium
CID 45266696
5-carboxyamino-1-(5-phospho-D-ribosyl)imidazole
CID 23657851
5-carboxylatoamino-1-(5-O-phosphonato-D-ribosyl)imidazole(3-)
CID 25202011
5-amino-1-(5-phosphonato-beta-D-ribosyl)imidazol-3-ium
CID 44229244
2-Nitro-1-beta-D-ribofuranosyl-1H-imidazole
CID 87043
1-(beta-D-Arabinofuranosyl)-2-nitroimidazole
CID 11791428
1-alpha-D-arabinofuranosyl-2-nitroimidazole
CID 15591832
(2R,3S,4R)-2-(hydroxymethyl)-5-(2-nitroimidazol-1-yl)oxolane-3,4-diol
CID 21116288
{[5-(5-amino-1H-imidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid
CID 153

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(4-amino-1H-imidazol-3-ium-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-(4-amino-1H-imidazol-3-ium-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol (CID 134820109) is (2R,3R,4S,5R)-2-(4-amino-1H-imidazol-3-ium-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-(4-amino-1H-imidazol-3-ium-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-(4-amino-1H-imidazol-3-ium-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol is Nc1c[nH]c[n+]1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-(4-amino-1H-imidazol-3-ium-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is NKYAAYKKNSYIIW-XVFCMESISA-O. The full InChI is InChI=1S/C8H13N3O4/c9-5-1-10-3-11(5)8-7(14)6(13)4(2-12)15-8/h1,3-4,6-8,12-14H,2,9H2/p+1/t4-,6-,7-,8-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-(4-amino-1H-imidazol-3-ium-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-(4-amino-1H-imidazol-3-ium-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 216.22 g/mol, XLogP of -2.50, 2 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-(4-amino-1H-imidazol-3-ium-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 134820109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).