(3R,4S,5R)-2-(5-aminoimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol

C8H13N3O4 — CID 54116874

IUPAC(3R,4S,5R)-2-(5-aminoimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1cncn1C1O[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/t4-,6-,7-,8?/m1/s1
InChIKeyNKYAAYKKNSYIIW-ZRTZXPPTSA-N
MW215.21 g/mol
LogP-1.92
Rot. Bonds2

About (3R,4S,5R)-2-(5-aminoimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol

(3R,4S,5R)-2-(5-aminoimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 54116874) has the molecular formula C8H13N3O4 and a molecular weight of 215.21 g/mol. Its IUPAC name is (3R,4S,5R)-2-(5-aminoimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(3R,4S,5R)-2-(5-aminoimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID54116874
Molecular FormulaC8H13N3O4
Molecular Weight215.21 g/mol
Exact Mass215.09
IUPAC Name(3R,4S,5R)-2-(5-aminoimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1cncn1C1O[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/t4-,6-,7-,8?/m1/s1
InChIKeyNKYAAYKKNSYIIW-ZRTZXPPTSA-N
XLogP-1.92
TPSA113.76 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.21
LogP ≤ 5-1.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R)-2-(5-aminoimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (3R,4S,5R)-2-(5-aminoimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol (CID 54116874) is (3R,4S,5R)-2-(5-aminoimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (3R,4S,5R)-2-(5-aminoimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (3R,4S,5R)-2-(5-aminoimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol is Nc1cncn1C1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of (3R,4S,5R)-2-(5-aminoimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is NKYAAYKKNSYIIW-ZRTZXPPTSA-N. 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/t4-,6-,7-,8?/m1/s1.
What are the key properties of (3R,4S,5R)-2-(5-aminoimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
(3R,4S,5R)-2-(5-aminoimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 215.21 g/mol, XLogP of -1.92, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R)-2-(5-aminoimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 54116874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).