(2S)-2-[(2R,3S)-1,3-dihydroxybutan-2-yl]oxy-2-(2,4-dioxopyrimidin-1-yl)propanenitrile

C11H15N3O5 — CID 70914999

IUPAC(2S)-2-[(2R,3S)-1,3-dihydroxybutan-2-yl]oxy-2-(2,4-dioxopyrimidin-1-yl)propanenitrile
SMILESC[C@H](O)[C@@H](CO)O[C@@](C)(C#N)n1ccc(=O)[nH]c1=O
InChIInChI=1S/C11H15N3O5/c1-7(16)8(5-15)19-11(2,6-12)14-4-3-9(17)13-10(14)18/h3-4,7-8,15-16H,5H2,1-2H3,(H,13,17,18)/t7-,8+,11-/m0/s1
InChIKeyNPTHKXDPXMEAJH-RNSXUZJQSA-N
MW269.26 g/mol
LogP-1.51
Rot. Bonds5

About (2S)-2-[(2R,3S)-1,3-dihydroxybutan-2-yl]oxy-2-(2,4-dioxopyrimidin-1-yl)propanenitrile

(2S)-2-[(2R,3S)-1,3-dihydroxybutan-2-yl]oxy-2-(2,4-dioxopyrimidin-1-yl)propanenitrile (PubChem CID 70914999) has the molecular formula C11H15N3O5 and a molecular weight of 269.26 g/mol. Its IUPAC name is (2S)-2-[(2R,3S)-1,3-dihydroxybutan-2-yl]oxy-2-(2,4-dioxopyrimidin-1-yl)propanenitrile.

Molecular Properties

Compound Name(2S)-2-[(2R,3S)-1,3-dihydroxybutan-2-yl]oxy-2-(2,4-dioxopyrimidin-1-yl)propanenitrile
PubChem CID70914999
Molecular FormulaC11H15N3O5
Molecular Weight269.26 g/mol
Exact Mass269.10
IUPAC Name(2S)-2-[(2R,3S)-1,3-dihydroxybutan-2-yl]oxy-2-(2,4-dioxopyrimidin-1-yl)propanenitrile
SMILESC[C@H](O)[C@@H](CO)O[C@@](C)(C#N)n1ccc(=O)[nH]c1=O
InChIInChI=1S/C11H15N3O5/c1-7(16)8(5-15)19-11(2,6-12)14-4-3-9(17)13-10(14)18/h3-4,7-8,15-16H,5H2,1-2H3,(H,13,17,18)/t7-,8+,11-/m0/s1
InChIKeyNPTHKXDPXMEAJH-RNSXUZJQSA-N
XLogP-1.51
TPSA128.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 5-1.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[(2R,3S)-1,3-dihydroxybutan-2-yl]oxy-2-(2,4-dioxopyrimidin-1-yl)propanenitrile with MolForge

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Related Compounds

1-[(2S,3R,4R)-2,3,5-trihydroxy-4-methoxypentan-2-yl]pyrimidine-2,4-dione
CID 70640618
1-[(2R,3R)-3-fluoro-4,6-dihydroxy-5-methoxy-3-methylhexan-2-yl]pyrimidine-2,4-dione
CID 126692786
1-[1-[(2R)-1,3-dihydroxybutan-2-yl]sulfanylethenyl]pyrimidine-2,4-dione
CID 163836372
[(3R,4S)-3-[(2,4-dioxopyrimidin-1-yl)methoxy]-4-hydroxypentyl]phosphonic acid
CID 10638490
1-[(1R)-1-[(2R,3S)-2-amino-1,3-dihydroxypent-4-yn-2-yl]oxyethyl]pyrimidine-2,4-dione
CID 143809467
1-(2,2-dihydroxyethyl)pyrimidine-2,4-dione
CID 131057862
1-[1-[(3S)-1-hydroxy-2-methoxypentan-3-yl]oxyethyl]pyrimidine-2,4-dione
CID 173465401
1-[(1R)-2-hydroxy-1-[3-(hydroxymethyl)pentan-3-yloxy]ethyl]pyrimidine-2,4-dione
CID 118667648
1-[(1R)-1-[(2S)-1-hydroxypropan-2-yl]oxypropyl]pyrimidine-2,4-dione
CID 71083212
1-[(1R)-1-[(2R)-1-fluoro-3-hydroxypropan-2-yl]oxyethyl]pyrimidine-2,4-dione
CID 155149316
1-(uracil-1-yl)-3-O-(phosphonomethyl)-L-threose sodium salt
CID 66780829
1-(1-hydroxy-2-methylpropyl)pyrimidine-2,4-dione
CID 123506257

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2R,3S)-1,3-dihydroxybutan-2-yl]oxy-2-(2,4-dioxopyrimidin-1-yl)propanenitrile?
The IUPAC name of (2S)-2-[(2R,3S)-1,3-dihydroxybutan-2-yl]oxy-2-(2,4-dioxopyrimidin-1-yl)propanenitrile (CID 70914999) is (2S)-2-[(2R,3S)-1,3-dihydroxybutan-2-yl]oxy-2-(2,4-dioxopyrimidin-1-yl)propanenitrile.
What is the SMILES notation for (2S)-2-[(2R,3S)-1,3-dihydroxybutan-2-yl]oxy-2-(2,4-dioxopyrimidin-1-yl)propanenitrile?
The canonical SMILES for (2S)-2-[(2R,3S)-1,3-dihydroxybutan-2-yl]oxy-2-(2,4-dioxopyrimidin-1-yl)propanenitrile is C[C@H](O)[C@@H](CO)O[C@@](C)(C#N)n1ccc(=O)[nH]c1=O.
What is the InChIKey of (2S)-2-[(2R,3S)-1,3-dihydroxybutan-2-yl]oxy-2-(2,4-dioxopyrimidin-1-yl)propanenitrile?
The InChIKey is NPTHKXDPXMEAJH-RNSXUZJQSA-N. The full InChI is InChI=1S/C11H15N3O5/c1-7(16)8(5-15)19-11(2,6-12)14-4-3-9(17)13-10(14)18/h3-4,7-8,15-16H,5H2,1-2H3,(H,13,17,18)/t7-,8+,11-/m0/s1.
What are the key properties of (2S)-2-[(2R,3S)-1,3-dihydroxybutan-2-yl]oxy-2-(2,4-dioxopyrimidin-1-yl)propanenitrile?
(2S)-2-[(2R,3S)-1,3-dihydroxybutan-2-yl]oxy-2-(2,4-dioxopyrimidin-1-yl)propanenitrile has a molecular weight of 269.26 g/mol, XLogP of -1.51, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2R,3S)-1,3-dihydroxybutan-2-yl]oxy-2-(2,4-dioxopyrimidin-1-yl)propanenitrile is sourced from PubChem (CID 70914999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).