1-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,5-dimethylpyrimidine-2,4-dione

C11H16N2O6 — CID 46874638

IUPAC1-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,5-dimethylpyrimidine-2,4-dione
SMILESCc1cn(C2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n(C)c1=O
InChIInChI=1S/C11H16N2O6/c1-5-3-13(11(18)12(2)9(5)17)10-8(16)7(15)6(4-14)19-10/h3,6-8,10,14-16H,4H2,1-2H3/t6-,7-,8+,10?/m1/s1
InChIKeyWLDUADFFHKCTHT-UUBZBTQISA-N
MW272.26 g/mol
LogP-2.53
Rot. Bonds2

About 1-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,5-dimethylpyrimidine-2,4-dione

1-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,5-dimethylpyrimidine-2,4-dione (PubChem CID 46874638) has the molecular formula C11H16N2O6 and a molecular weight of 272.26 g/mol. Its IUPAC name is 1-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,5-dimethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,5-dimethylpyrimidine-2,4-dione
PubChem CID46874638
Molecular FormulaC11H16N2O6
Molecular Weight272.26 g/mol
Exact Mass272.10
IUPAC Name1-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,5-dimethylpyrimidine-2,4-dione
SMILESCc1cn(C2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n(C)c1=O
InChIInChI=1S/C11H16N2O6/c1-5-3-13(11(18)12(2)9(5)17)10-8(16)7(15)6(4-14)19-10/h3,6-8,10,14-16H,4H2,1-2H3/t6-,7-,8+,10?/m1/s1
InChIKeyWLDUADFFHKCTHT-UUBZBTQISA-N
XLogP-2.53
TPSA113.92 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 5-2.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,5-dimethylpyrimidine-2,4-dione?
The IUPAC name of 1-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,5-dimethylpyrimidine-2,4-dione (CID 46874638) is 1-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,5-dimethylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,5-dimethylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,5-dimethylpyrimidine-2,4-dione is Cc1cn(C2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n(C)c1=O.
What is the InChIKey of 1-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,5-dimethylpyrimidine-2,4-dione?
The InChIKey is WLDUADFFHKCTHT-UUBZBTQISA-N. The full InChI is InChI=1S/C11H16N2O6/c1-5-3-13(11(18)12(2)9(5)17)10-8(16)7(15)6(4-14)19-10/h3,6-8,10,14-16H,4H2,1-2H3/t6-,7-,8+,10?/m1/s1.
What are the key properties of 1-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,5-dimethylpyrimidine-2,4-dione?
1-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,5-dimethylpyrimidine-2,4-dione has a molecular weight of 272.26 g/mol, XLogP of -2.53, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,5-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 46874638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).