1-[(2R,3R,3aS,7aR)-3-hydroxy-7a-(hydroxymethyl)-2,3,3a,5-tetrahydrofuro[3,2-b]pyran-2-yl]-5-methylpyrimidine-2,4-dione

C13H16N2O6 — CID 56934214

IUPAC1-[(2R,3R,3aS,7aR)-3-hydroxy-7a-(hydroxymethyl)-2,3,3a,5-tetrahydrofuro[3,2-b]pyran-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@@H]2O[C@@]3(CO)C=CCO[C@H]3[C@H]2O)c(=O)[nH]c1=O
InChIInChI=1S/C13H16N2O6/c1-7-5-15(12(19)14-10(7)18)11-8(17)9-13(6-16,21-11)3-2-4-20-9/h2-3,5,8-9,11,16-17H,4,6H2,1H3,(H,14,18,19)/t8-,9+,11-,13-/m1/s1
InChIKeyASDBEOSZGZHNFB-INTNWOOBSA-N
MW296.28 g/mol
LogP-1.58
Rot. Bonds2

About 1-[(2R,3R,3aS,7aR)-3-hydroxy-7a-(hydroxymethyl)-2,3,3a,5-tetrahydrofuro[3,2-b]pyran-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,3R,3aS,7aR)-3-hydroxy-7a-(hydroxymethyl)-2,3,3a,5-tetrahydrofuro[3,2-b]pyran-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 56934214) has the molecular formula C13H16N2O6 and a molecular weight of 296.28 g/mol. Its IUPAC name is 1-[(2R,3R,3aS,7aR)-3-hydroxy-7a-(hydroxymethyl)-2,3,3a,5-tetrahydrofuro[3,2-b]pyran-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3R,3aS,7aR)-3-hydroxy-7a-(hydroxymethyl)-2,3,3a,5-tetrahydrofuro[3,2-b]pyran-2-yl]-5-methylpyrimidine-2,4-dione
PubChem CID56934214
Molecular FormulaC13H16N2O6
Molecular Weight296.28 g/mol
Exact Mass296.10
IUPAC Name1-[(2R,3R,3aS,7aR)-3-hydroxy-7a-(hydroxymethyl)-2,3,3a,5-tetrahydrofuro[3,2-b]pyran-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@@H]2O[C@@]3(CO)C=CCO[C@H]3[C@H]2O)c(=O)[nH]c1=O
InChIInChI=1S/C13H16N2O6/c1-7-5-15(12(19)14-10(7)18)11-8(17)9-13(6-16,21-11)3-2-4-20-9/h2-3,5,8-9,11,16-17H,4,6H2,1H3,(H,14,18,19)/t8-,9+,11-,13-/m1/s1
InChIKeyASDBEOSZGZHNFB-INTNWOOBSA-N
XLogP-1.58
TPSA113.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 5-1.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[(2R,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 90673981
1-[(1S,3R)-7-hydroxy-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione
CID 89495452
[(2R,3R,3aS,7aR)-7a-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,3,3a,5-tetrahydrofuro[3,2-b]pyran-3-yl] acetate
CID 56934502
1-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 12068040
1-[(1R,5R,7R,8S)-8-hydroxy-5-(hydroxymethyl)-6-oxa-2-azabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidine-2,4-dione
CID 91339498
1-[(1S,5R,7R,8R)-8-hydroxy-5-(hydroxymethyl)-2,6-dioxabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidine-2,4-dione
CID 174149039
(2S,4R,5R)-4-hydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbaldehyde
CID 121487533
1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(4-methylpiperazin-1-yl)methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 11383109
1-[(3R)-7-hydroxy-1-(hydroxymethyl)-6-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione
CID 154505722
1-[(1R,3R,7R)-7-hydroxy-1-(hydroxymethyl)-6-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione
CID 123272292
1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 7282395
1-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 6473775

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,3aS,7aR)-3-hydroxy-7a-(hydroxymethyl)-2,3,3a,5-tetrahydrofuro[3,2-b]pyran-2-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,3R,3aS,7aR)-3-hydroxy-7a-(hydroxymethyl)-2,3,3a,5-tetrahydrofuro[3,2-b]pyran-2-yl]-5-methylpyrimidine-2,4-dione (CID 56934214) is 1-[(2R,3R,3aS,7aR)-3-hydroxy-7a-(hydroxymethyl)-2,3,3a,5-tetrahydrofuro[3,2-b]pyran-2-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,3R,3aS,7aR)-3-hydroxy-7a-(hydroxymethyl)-2,3,3a,5-tetrahydrofuro[3,2-b]pyran-2-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,3R,3aS,7aR)-3-hydroxy-7a-(hydroxymethyl)-2,3,3a,5-tetrahydrofuro[3,2-b]pyran-2-yl]-5-methylpyrimidine-2,4-dione is Cc1cn([C@@H]2O[C@@]3(CO)C=CCO[C@H]3[C@H]2O)c(=O)[nH]c1=O.
What is the InChIKey of 1-[(2R,3R,3aS,7aR)-3-hydroxy-7a-(hydroxymethyl)-2,3,3a,5-tetrahydrofuro[3,2-b]pyran-2-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is ASDBEOSZGZHNFB-INTNWOOBSA-N. The full InChI is InChI=1S/C13H16N2O6/c1-7-5-15(12(19)14-10(7)18)11-8(17)9-13(6-16,21-11)3-2-4-20-9/h2-3,5,8-9,11,16-17H,4,6H2,1H3,(H,14,18,19)/t8-,9+,11-,13-/m1/s1.
What are the key properties of 1-[(2R,3R,3aS,7aR)-3-hydroxy-7a-(hydroxymethyl)-2,3,3a,5-tetrahydrofuro[3,2-b]pyran-2-yl]-5-methylpyrimidine-2,4-dione?
1-[(2R,3R,3aS,7aR)-3-hydroxy-7a-(hydroxymethyl)-2,3,3a,5-tetrahydrofuro[3,2-b]pyran-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 296.28 g/mol, XLogP of -1.58, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,3aS,7aR)-3-hydroxy-7a-(hydroxymethyl)-2,3,3a,5-tetrahydrofuro[3,2-b]pyran-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 56934214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).