methyl 1-[(2R,3R,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidine-5-carboxylate

C12H16N2O9 — CID 89486812

IUPACmethyl 1-[(2R,3R,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidine-5-carboxylate
SMILESCOC(=O)c1cn([C@]2(CO)O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O
InChIInChI=1S/C12H16N2O9/c1-22-10(20)5-2-14(11(21)13-9(5)19)12(4-16)8(18)7(17)6(3-15)23-12/h2,6-8,15-18H,3-4H2,1H3,(H,13,19,21)/t6-,7-,8-,12-/m1/s1
InChIKeyJVGMKKCAGNGVLA-BMYQGPEFSA-N
MW332.27 g/mol
LogP-3.92
Rot. Bonds4

About methyl 1-[(2R,3R,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidine-5-carboxylate

methyl 1-[(2R,3R,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidine-5-carboxylate (PubChem CID 89486812) has the molecular formula C12H16N2O9 and a molecular weight of 332.27 g/mol. Its IUPAC name is methyl 1-[(2R,3R,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(2R,3R,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidine-5-carboxylate
PubChem CID89486812
Molecular FormulaC12H16N2O9
Molecular Weight332.27 g/mol
Exact Mass332.09
IUPAC Namemethyl 1-[(2R,3R,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidine-5-carboxylate
SMILESCOC(=O)c1cn([C@]2(CO)O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O
InChIInChI=1S/C12H16N2O9/c1-22-10(20)5-2-14(11(21)13-9(5)19)12(4-16)8(18)7(17)6(3-15)23-12/h2,6-8,15-18H,3-4H2,1H3,(H,13,19,21)/t6-,7-,8-,12-/m1/s1
InChIKeyJVGMKKCAGNGVLA-BMYQGPEFSA-N
XLogP-3.92
TPSA171.31 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.27
LogP ≤ 5-3.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(2R,3R,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidine-5-carboxylate?
The IUPAC name of methyl 1-[(2R,3R,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidine-5-carboxylate (CID 89486812) is methyl 1-[(2R,3R,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidine-5-carboxylate.
What is the SMILES notation for methyl 1-[(2R,3R,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidine-5-carboxylate?
The canonical SMILES for methyl 1-[(2R,3R,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidine-5-carboxylate is COC(=O)c1cn([C@]2(CO)O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O.
What is the InChIKey of methyl 1-[(2R,3R,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidine-5-carboxylate?
The InChIKey is JVGMKKCAGNGVLA-BMYQGPEFSA-N. The full InChI is InChI=1S/C12H16N2O9/c1-22-10(20)5-2-14(11(21)13-9(5)19)12(4-16)8(18)7(17)6(3-15)23-12/h2,6-8,15-18H,3-4H2,1H3,(H,13,19,21)/t6-,7-,8-,12-/m1/s1.
What are the key properties of methyl 1-[(2R,3R,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidine-5-carboxylate?
methyl 1-[(2R,3R,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidine-5-carboxylate has a molecular weight of 332.27 g/mol, XLogP of -3.92, 4 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(2R,3R,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidine-5-carboxylate is sourced from PubChem (CID 89486812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).