(2R,3R,4S,5R)-2-(4-amino-2-hydroxy-2H-pyrimidin-1-yl)-3,4-dihydroxy-5-[(1R)-1-hydroxyethyl]oxolane-2-carbonitrile

C11H16N4O5 — CID 138722028

IUPAC(2R,3R,4S,5R)-2-(4-amino-2-hydroxy-2H-pyrimidin-1-yl)-3,4-dihydroxy-5-[(1R)-1-hydroxyethyl]oxolane-2-carbonitrile
SMILESC[C@@H](O)[C@H]1O[C@@](C#N)(N2C=CC(N)=NC2O)[C@H](O)[C@@H]1O
InChIInChI=1S/C11H16N4O5/c1-5(16)8-7(17)9(18)11(4-12,20-8)15-3-2-6(13)14-10(15)19/h2-3,5,7-10,16-19H,1H3,(H2,13,14)/t5-,7-,8-,9-,10?,11-/m1/s1
InChIKeySCCBVGQLEMVANY-BBIWNIQGSA-N
MW284.27 g/mol
LogP-2.83
Rot. Bonds2

About (2R,3R,4S,5R)-2-(4-amino-2-hydroxy-2H-pyrimidin-1-yl)-3,4-dihydroxy-5-[(1R)-1-hydroxyethyl]oxolane-2-carbonitrile

(2R,3R,4S,5R)-2-(4-amino-2-hydroxy-2H-pyrimidin-1-yl)-3,4-dihydroxy-5-[(1R)-1-hydroxyethyl]oxolane-2-carbonitrile (PubChem CID 138722028) has the molecular formula C11H16N4O5 and a molecular weight of 284.27 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(4-amino-2-hydroxy-2H-pyrimidin-1-yl)-3,4-dihydroxy-5-[(1R)-1-hydroxyethyl]oxolane-2-carbonitrile.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-(4-amino-2-hydroxy-2H-pyrimidin-1-yl)-3,4-dihydroxy-5-[(1R)-1-hydroxyethyl]oxolane-2-carbonitrile
PubChem CID138722028
Molecular FormulaC11H16N4O5
Molecular Weight284.27 g/mol
Exact Mass284.11
IUPAC Name(2R,3R,4S,5R)-2-(4-amino-2-hydroxy-2H-pyrimidin-1-yl)-3,4-dihydroxy-5-[(1R)-1-hydroxyethyl]oxolane-2-carbonitrile
SMILESC[C@@H](O)[C@H]1O[C@@](C#N)(N2C=CC(N)=NC2O)[C@H](O)[C@@H]1O
InChIInChI=1S/C11H16N4O5/c1-5(16)8-7(17)9(18)11(4-12,20-8)15-3-2-6(13)14-10(15)19/h2-3,5,7-10,16-19H,1H3,(H2,13,14)/t5-,7-,8-,9-,10?,11-/m1/s1
InChIKeySCCBVGQLEMVANY-BBIWNIQGSA-N
XLogP-2.83
TPSA155.56 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 5-2.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (2R,3R,4S,5R)-2-(4-amino-2-hydroxy-2H-pyrimidin-1-yl)-3,4-dihydroxy-5-[(1R)-1-hydroxyethyl]oxolane-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(4-amino-2-hydroxy-2H-pyrimidin-1-yl)-3,4-dihydroxy-5-[(1R)-1-hydroxyethyl]oxolane-2-carbonitrile?
The IUPAC name of (2R,3R,4S,5R)-2-(4-amino-2-hydroxy-2H-pyrimidin-1-yl)-3,4-dihydroxy-5-[(1R)-1-hydroxyethyl]oxolane-2-carbonitrile (CID 138722028) is (2R,3R,4S,5R)-2-(4-amino-2-hydroxy-2H-pyrimidin-1-yl)-3,4-dihydroxy-5-[(1R)-1-hydroxyethyl]oxolane-2-carbonitrile.
What is the SMILES notation for (2R,3R,4S,5R)-2-(4-amino-2-hydroxy-2H-pyrimidin-1-yl)-3,4-dihydroxy-5-[(1R)-1-hydroxyethyl]oxolane-2-carbonitrile?
The canonical SMILES for (2R,3R,4S,5R)-2-(4-amino-2-hydroxy-2H-pyrimidin-1-yl)-3,4-dihydroxy-5-[(1R)-1-hydroxyethyl]oxolane-2-carbonitrile is C[C@@H](O)[C@H]1O[C@@](C#N)(N2C=CC(N)=NC2O)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-(4-amino-2-hydroxy-2H-pyrimidin-1-yl)-3,4-dihydroxy-5-[(1R)-1-hydroxyethyl]oxolane-2-carbonitrile?
The InChIKey is SCCBVGQLEMVANY-BBIWNIQGSA-N. The full InChI is InChI=1S/C11H16N4O5/c1-5(16)8-7(17)9(18)11(4-12,20-8)15-3-2-6(13)14-10(15)19/h2-3,5,7-10,16-19H,1H3,(H2,13,14)/t5-,7-,8-,9-,10?,11-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-(4-amino-2-hydroxy-2H-pyrimidin-1-yl)-3,4-dihydroxy-5-[(1R)-1-hydroxyethyl]oxolane-2-carbonitrile?
(2R,3R,4S,5R)-2-(4-amino-2-hydroxy-2H-pyrimidin-1-yl)-3,4-dihydroxy-5-[(1R)-1-hydroxyethyl]oxolane-2-carbonitrile has a molecular weight of 284.27 g/mol, XLogP of -2.83, 2 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-(4-amino-2-hydroxy-2H-pyrimidin-1-yl)-3,4-dihydroxy-5-[(1R)-1-hydroxyethyl]oxolane-2-carbonitrile is sourced from PubChem (CID 138722028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).