methyl 2-[5-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-1-yl]acetate

C12H16N2O8 — CID 174112531

IUPACmethyl 2-[5-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-1-yl]acetate
SMILESCOC(=O)Cn1cc([C@@H]2O[C@H](CO)C(O)C2O)c(=O)[nH]c1=O
InChIInChI=1S/C12H16N2O8/c1-21-7(16)3-14-2-5(11(19)13-12(14)20)10-9(18)8(17)6(4-15)22-10/h2,6,8-10,15,17-18H,3-4H2,1H3,(H,13,19,20)/t6-,8?,9?,10+/m1/s1
InChIKeyQLLPNWZJBHRDQJ-NTGXWVOYSA-N
MW316.27 g/mol
LogP-3.14
Rot. Bonds4

About methyl 2-[5-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-1-yl]acetate

methyl 2-[5-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-1-yl]acetate (PubChem CID 174112531) has the molecular formula C12H16N2O8 and a molecular weight of 316.27 g/mol. Its IUPAC name is methyl 2-[5-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-1-yl]acetate
PubChem CID174112531
Molecular FormulaC12H16N2O8
Molecular Weight316.27 g/mol
Exact Mass316.09
IUPAC Namemethyl 2-[5-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-1-yl]acetate
SMILESCOC(=O)Cn1cc([C@@H]2O[C@H](CO)C(O)C2O)c(=O)[nH]c1=O
InChIInChI=1S/C12H16N2O8/c1-21-7(16)3-14-2-5(11(19)13-12(14)20)10-9(18)8(17)6(4-15)22-10/h2,6,8-10,15,17-18H,3-4H2,1H3,(H,13,19,20)/t6-,8?,9?,10+/m1/s1
InChIKeyQLLPNWZJBHRDQJ-NTGXWVOYSA-N
XLogP-3.14
TPSA151.08 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.27
LogP ≤ 5-3.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze methyl 2-[5-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-1-yl]acetate with MolForge

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Related Compounds

5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-propylpyrimidine-2,4-dione
CID 90220597
5-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-(3-oxobutyl)pyrimidine-2,4-dione
CID 58192972
5-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-[(3-methylbut-2-enylamino)methyl]pyrimidine-2,4-dione
CID 174112543
5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-prop-2-enylpyrimidine-2,4-dione
CID 123502437
5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-(2-ethoxyethyl)pyrimidine-2,4-dione
CID 129218180
5-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methylsulfanylpyrimidine-2,4-dione
CID 174112515
2-amino-5-[5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-1-yl]pentanoic acid
CID 167362071
5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-[(4-ethoxyphenyl)methyl]pyrimidine-2,4-dione
CID 129218111
2-[5-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-1-yl]-2-hydroxyacetamide
CID 174112541
1-cyclobutyloxy-5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 168973317
1-cyclopentyl-5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 168973339
5-[3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-1-prop-2-enylpyrimidine-2,4-dione
CID 123204171

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-1-yl]acetate?
The IUPAC name of methyl 2-[5-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-1-yl]acetate (CID 174112531) is methyl 2-[5-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-1-yl]acetate.
What is the SMILES notation for methyl 2-[5-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-1-yl]acetate?
The canonical SMILES for methyl 2-[5-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-1-yl]acetate is COC(=O)Cn1cc([C@@H]2O[C@H](CO)C(O)C2O)c(=O)[nH]c1=O.
What is the InChIKey of methyl 2-[5-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-1-yl]acetate?
The InChIKey is QLLPNWZJBHRDQJ-NTGXWVOYSA-N. The full InChI is InChI=1S/C12H16N2O8/c1-21-7(16)3-14-2-5(11(19)13-12(14)20)10-9(18)8(17)6(4-15)22-10/h2,6,8-10,15,17-18H,3-4H2,1H3,(H,13,19,20)/t6-,8?,9?,10+/m1/s1.
What are the key properties of methyl 2-[5-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-1-yl]acetate?
methyl 2-[5-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-1-yl]acetate has a molecular weight of 316.27 g/mol, XLogP of -3.14, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-1-yl]acetate is sourced from PubChem (CID 174112531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).