(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbonitrile

C11H13N3O5 — CID 10563747

IUPAC(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbonitrile
SMILESCc1cn([C@@]2(C#N)C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIInChI=1S/C11H13N3O5/c1-6-3-14(10(18)13-9(6)17)11(5-12)2-7(16)8(4-15)19-11/h3,7-8,15-16H,2,4H2,1H3,(H,13,17,18)/t7-,8+,11-/m0/s1
InChIKeySCGTVCCYAHWPRR-RNSXUZJQSA-N
MW267.24 g/mol
LogP-1.84
Rot. Bonds2

About (2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbonitrile

(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbonitrile (PubChem CID 10563747) has the molecular formula C11H13N3O5 and a molecular weight of 267.24 g/mol. Its IUPAC name is (2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbonitrile.

Molecular Properties

Compound Name(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbonitrile
PubChem CID10563747
Molecular FormulaC11H13N3O5
Molecular Weight267.24 g/mol
Exact Mass267.09
IUPAC Name(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbonitrile
SMILESCc1cn([C@@]2(C#N)C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIInChI=1S/C11H13N3O5/c1-6-3-14(10(18)13-9(6)17)11(5-12)2-7(16)8(4-15)19-11/h3,7-8,15-16H,2,4H2,1H3,(H,13,17,18)/t7-,8+,11-/m0/s1
InChIKeySCGTVCCYAHWPRR-RNSXUZJQSA-N
XLogP-1.84
TPSA128.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 5-1.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(2S,4S,5R)-2-dimethylsilyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 174922887
1-[(2S,4S,5R)-2-ethenyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 67721621
(2R,5S)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile
CID 91138165
1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-(methoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 67593732
1-[(2S,4S,5R)-2-[butyl(dimethyl)silyl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 67680664
1-[(2S,4S,5R)-2-but-1-ynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-hydroxypyrimidine-2,4-dione
CID 170692702
1-[(2S,4S,5R)-2-[(3R,4S)-3,4-dihydroxyoxolan-2-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 175760184
1-[(2R,4S,5R)-2-(5-fluoropentyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 69162826
1-(5-ethyl-4-hydroxy-2-methyloxolan-2-yl)-5-methylpyrimidine-2,4-dione
CID 70864470
(2S,4S,5S)-4-azido-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carboxylic acid
CID 154167761
1-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-(1-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 166771906
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-(3-oxoprop-2-enyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 174788680

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbonitrile?
The IUPAC name of (2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbonitrile (CID 10563747) is (2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbonitrile.
What is the SMILES notation for (2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbonitrile?
The canonical SMILES for (2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbonitrile is Cc1cn([C@@]2(C#N)C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O.
What is the InChIKey of (2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbonitrile?
The InChIKey is SCGTVCCYAHWPRR-RNSXUZJQSA-N. The full InChI is InChI=1S/C11H13N3O5/c1-6-3-14(10(18)13-9(6)17)11(5-12)2-7(16)8(4-15)19-11/h3,7-8,15-16H,2,4H2,1H3,(H,13,17,18)/t7-,8+,11-/m0/s1.
What are the key properties of (2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbonitrile?
(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbonitrile has a molecular weight of 267.24 g/mol, XLogP of -1.84, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbonitrile is sourced from PubChem (CID 10563747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).