(2R,3S,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-(1-hydroxyethyl)oxolane-2-carbonitrile

C11H14N4O5 — CID 70674891

IUPAC(2R,3S,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-(1-hydroxyethyl)oxolane-2-carbonitrile
SMILESCC(O)[C@H]1O[C@@](C#N)(n2ccc(N)nc2=O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C11H14N4O5/c1-5(16)8-7(17)9(18)11(4-12,20-8)15-3-2-6(13)14-10(15)19/h2-3,5,7-9,16-18H,1H3,(H2,13,14,19)/t5?,7-,8-,9+,11-/m1/s1
InChIKeyFZLHVKQPBHDGPM-YKCUXTLOSA-N
MW282.26 g/mol
LogP-2.50
Rot. Bonds2

About (2R,3S,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-(1-hydroxyethyl)oxolane-2-carbonitrile

(2R,3S,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-(1-hydroxyethyl)oxolane-2-carbonitrile (PubChem CID 70674891) has the molecular formula C11H14N4O5 and a molecular weight of 282.26 g/mol. Its IUPAC name is (2R,3S,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-(1-hydroxyethyl)oxolane-2-carbonitrile.

Molecular Properties

Compound Name(2R,3S,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-(1-hydroxyethyl)oxolane-2-carbonitrile
PubChem CID70674891
Molecular FormulaC11H14N4O5
Molecular Weight282.26 g/mol
Exact Mass282.10
IUPAC Name(2R,3S,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-(1-hydroxyethyl)oxolane-2-carbonitrile
SMILESCC(O)[C@H]1O[C@@](C#N)(n2ccc(N)nc2=O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C11H14N4O5/c1-5(16)8-7(17)9(18)11(4-12,20-8)15-3-2-6(13)14-10(15)19/h2-3,5,7-9,16-18H,1H3,(H2,13,14,19)/t5?,7-,8-,9+,11-/m1/s1
InChIKeyFZLHVKQPBHDGPM-YKCUXTLOSA-N
XLogP-2.50
TPSA154.62 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 5-2.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
CID 165408738
[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-5-cyano-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] (2S)-2-amino-3-methylbutanoate
CID 165408692
[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-5-cyano-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-amino-3-methylbutanoate
CID 165408791
(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
[(2R)-2-(4-amino-2-oxopyrimidin-1-yl)-2-cyano-3,4-dihydroxy-3H-furan-5-yl]methyl (2S)-2-amino-3-methylbutanoate
CID 165408671
4-amino-1-[(2S,3R,4S,5R)-2-dimethylsilyl-3,4-dihydroxy-5-(1-hydroxy-2,2-dimethylpropyl)oxolan-2-yl]pyrimidin-2-one
CID 175321435
4-amino-1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(1-hydroxyethyl)-3-methyloxolan-2-yl]pyrimidin-2-one
CID 59504127
4-amino-1-[(2R,5R)-3-amino-3-ethynyl-4-hydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]pyrimidin-2-one
CID 145393136
4-amino-1-[(2R,3S,5R)-3-fluoro-4-hydroxy-5-(1-hydroxyethyl)oxolan-2-yl]pyrimidin-2-one
CID 70842179
[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-5-cyano-2-(fluoromethyl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] acetate
CID 175677973
4-amino-1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2,3-dimethyloxolan-2-yl]pyrimidin-2-one
CID 66824648
4-amino-1-[(3R,4R,5R)-3,4-dihydroxy-5-prop-1-ynyl-3,4-dihydro-2H-furan-2-id-5-yl]pyrimidin-2-one;barium(2+);hydroxide
CID 175993287

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-(1-hydroxyethyl)oxolane-2-carbonitrile?
The IUPAC name of (2R,3S,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-(1-hydroxyethyl)oxolane-2-carbonitrile (CID 70674891) is (2R,3S,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-(1-hydroxyethyl)oxolane-2-carbonitrile.
What is the SMILES notation for (2R,3S,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-(1-hydroxyethyl)oxolane-2-carbonitrile?
The canonical SMILES for (2R,3S,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-(1-hydroxyethyl)oxolane-2-carbonitrile is CC(O)[C@H]1O[C@@](C#N)(n2ccc(N)nc2=O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-(1-hydroxyethyl)oxolane-2-carbonitrile?
The InChIKey is FZLHVKQPBHDGPM-YKCUXTLOSA-N. The full InChI is InChI=1S/C11H14N4O5/c1-5(16)8-7(17)9(18)11(4-12,20-8)15-3-2-6(13)14-10(15)19/h2-3,5,7-9,16-18H,1H3,(H2,13,14,19)/t5?,7-,8-,9+,11-/m1/s1.
What are the key properties of (2R,3S,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-(1-hydroxyethyl)oxolane-2-carbonitrile?
(2R,3S,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-(1-hydroxyethyl)oxolane-2-carbonitrile has a molecular weight of 282.26 g/mol, XLogP of -2.50, 2 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-(1-hydroxyethyl)oxolane-2-carbonitrile is sourced from PubChem (CID 70674891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).