(2R,3S,4S,5S,6S)-4-cyano-2-(2,4-dioxopyrimidin-1-yl)-3,5-dihydroxy-6-(hydroxymethyl)oxane-4-carboxylic acid

C12H13N3O8 — CID 51645908

IUPAC(2R,3S,4S,5S,6S)-4-cyano-2-(2,4-dioxopyrimidin-1-yl)-3,5-dihydroxy-6-(hydroxymethyl)oxane-4-carboxylic acid
SMILESN#C[C@]1(C(=O)O)[C@H](O)[C@H](CO)O[C@@H](n2ccc(=O)[nH]c2=O)[C@H]1O
InChIInChI=1S/C12H13N3O8/c13-4-12(10(20)21)7(18)5(3-16)23-9(8(12)19)15-2-1-6(17)14-11(15)22/h1-2,5,7-9,16,18-19H,3H2,(H,20,21)(H,14,17,22)/t5-,7+,8+,9+,12-/m0/s1
InChIKeyKCCJHDGRMJHRJW-JFEMGPMLSA-N
MW327.25 g/mol
LogP-3.26
Rot. Bonds3

About (2R,3S,4S,5S,6S)-4-cyano-2-(2,4-dioxopyrimidin-1-yl)-3,5-dihydroxy-6-(hydroxymethyl)oxane-4-carboxylic acid

(2R,3S,4S,5S,6S)-4-cyano-2-(2,4-dioxopyrimidin-1-yl)-3,5-dihydroxy-6-(hydroxymethyl)oxane-4-carboxylic acid (PubChem CID 51645908) has the molecular formula C12H13N3O8 and a molecular weight of 327.25 g/mol. Its IUPAC name is (2R,3S,4S,5S,6S)-4-cyano-2-(2,4-dioxopyrimidin-1-yl)-3,5-dihydroxy-6-(hydroxymethyl)oxane-4-carboxylic acid.

Molecular Properties

Compound Name(2R,3S,4S,5S,6S)-4-cyano-2-(2,4-dioxopyrimidin-1-yl)-3,5-dihydroxy-6-(hydroxymethyl)oxane-4-carboxylic acid
PubChem CID51645908
Molecular FormulaC12H13N3O8
Molecular Weight327.25 g/mol
Exact Mass327.07
IUPAC Name(2R,3S,4S,5S,6S)-4-cyano-2-(2,4-dioxopyrimidin-1-yl)-3,5-dihydroxy-6-(hydroxymethyl)oxane-4-carboxylic acid
SMILESN#C[C@]1(C(=O)O)[C@H](O)[C@H](CO)O[C@@H](n2ccc(=O)[nH]c2=O)[C@H]1O
InChIInChI=1S/C12H13N3O8/c13-4-12(10(20)21)7(18)5(3-16)23-9(8(12)19)15-2-1-6(17)14-11(15)22/h1-2,5,7-9,16,18-19H,3H2,(H,20,21)(H,14,17,22)/t5-,7+,8+,9+,12-/m0/s1
InChIKeyKCCJHDGRMJHRJW-JFEMGPMLSA-N
XLogP-3.26
TPSA185.87 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.25
LogP ≤ 5-3.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (2R,3S,4S,5S,6S)-4-cyano-2-(2,4-dioxopyrimidin-1-yl)-3,5-dihydroxy-6-(hydroxymethyl)oxane-4-carboxylic acid with MolForge

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Related Compounds

2-(4-amino-2-oxopyrimidin-1-yl)-4-cyano-3,5-dihydroxy-6-(hydroxymethyl)oxane-4-carboxylic acid
CID 163137887
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]pyrimidine-2,4-dione
CID 76973315
1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl](2,4,5,6-13C4)pyrimidine-2,4-dione
CID 171037880
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 6029
1-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 638039
1-[(1S,2R,4R)-4-(hydroxymethyl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]pyrimidine-2,4-dione
CID 176801499
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;hydrofluoride
CID 159318740
CID 70523066
CID 70523066
1-[3-(2-chloroethynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 123260671
1-[(2S,5S)-3-(2,5-dihydroxypyrrol-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 91060552
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;dioxovanadium
CID 87329408
1-[(2R,4R,5R)-3,3-dibromo-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 126618154

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5S,6S)-4-cyano-2-(2,4-dioxopyrimidin-1-yl)-3,5-dihydroxy-6-(hydroxymethyl)oxane-4-carboxylic acid?
The IUPAC name of (2R,3S,4S,5S,6S)-4-cyano-2-(2,4-dioxopyrimidin-1-yl)-3,5-dihydroxy-6-(hydroxymethyl)oxane-4-carboxylic acid (CID 51645908) is (2R,3S,4S,5S,6S)-4-cyano-2-(2,4-dioxopyrimidin-1-yl)-3,5-dihydroxy-6-(hydroxymethyl)oxane-4-carboxylic acid.
What is the SMILES notation for (2R,3S,4S,5S,6S)-4-cyano-2-(2,4-dioxopyrimidin-1-yl)-3,5-dihydroxy-6-(hydroxymethyl)oxane-4-carboxylic acid?
The canonical SMILES for (2R,3S,4S,5S,6S)-4-cyano-2-(2,4-dioxopyrimidin-1-yl)-3,5-dihydroxy-6-(hydroxymethyl)oxane-4-carboxylic acid is N#C[C@]1(C(=O)O)[C@H](O)[C@H](CO)O[C@@H](n2ccc(=O)[nH]c2=O)[C@H]1O.
What is the InChIKey of (2R,3S,4S,5S,6S)-4-cyano-2-(2,4-dioxopyrimidin-1-yl)-3,5-dihydroxy-6-(hydroxymethyl)oxane-4-carboxylic acid?
The InChIKey is KCCJHDGRMJHRJW-JFEMGPMLSA-N. The full InChI is InChI=1S/C12H13N3O8/c13-4-12(10(20)21)7(18)5(3-16)23-9(8(12)19)15-2-1-6(17)14-11(15)22/h1-2,5,7-9,16,18-19H,3H2,(H,20,21)(H,14,17,22)/t5-,7+,8+,9+,12-/m0/s1.
What are the key properties of (2R,3S,4S,5S,6S)-4-cyano-2-(2,4-dioxopyrimidin-1-yl)-3,5-dihydroxy-6-(hydroxymethyl)oxane-4-carboxylic acid?
(2R,3S,4S,5S,6S)-4-cyano-2-(2,4-dioxopyrimidin-1-yl)-3,5-dihydroxy-6-(hydroxymethyl)oxane-4-carboxylic acid has a molecular weight of 327.25 g/mol, XLogP of -3.26, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5S,6S)-4-cyano-2-(2,4-dioxopyrimidin-1-yl)-3,5-dihydroxy-6-(hydroxymethyl)oxane-4-carboxylic acid is sourced from PubChem (CID 51645908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).