dimethyl 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxypyrazole-3,5-dicarboxylate

C12H16N2O9 — CID 54725842

IUPACdimethyl 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxypyrazole-3,5-dicarboxylate
SMILESCOC(=O)c1nn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(C(=O)OC)c1O
InChIInChI=1S/C12H16N2O9/c1-21-11(19)5-8(17)6(12(20)22-2)14(13-5)10-9(18)7(16)4(3-15)23-10/h4,7,9-10,15-18H,3H2,1-2H3/t4-,7-,9-,10-/m1/s1
InChIKeyGBGJYTOTJZSZAY-GGUYCOGGSA-N
MW332.27 g/mol
LogP-2.23
Rot. Bonds4

About dimethyl 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxypyrazole-3,5-dicarboxylate

dimethyl 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxypyrazole-3,5-dicarboxylate (PubChem CID 54725842) has the molecular formula C12H16N2O9 and a molecular weight of 332.27 g/mol. Its IUPAC name is dimethyl 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxypyrazole-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxypyrazole-3,5-dicarboxylate
PubChem CID54725842
Molecular FormulaC12H16N2O9
Molecular Weight332.27 g/mol
Exact Mass332.09
IUPAC Namedimethyl 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxypyrazole-3,5-dicarboxylate
SMILESCOC(=O)c1nn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(C(=O)OC)c1O
InChIInChI=1S/C12H16N2O9/c1-21-11(19)5-8(17)6(12(20)22-2)14(13-5)10-9(18)7(16)4(3-15)23-10/h4,7,9-10,15-18H,3H2,1-2H3/t4-,7-,9-,10-/m1/s1
InChIKeyGBGJYTOTJZSZAY-GGUYCOGGSA-N
XLogP-2.23
TPSA160.57 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.27
LogP ≤ 5-2.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Related Compounds

methyl 1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxylate
CID 172676671
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-ethynyltriazole-4-carboxamide;methyl 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-ethynyltriazole-4-carboxylate
CID 159157462
5-amino-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazole-3,4-dicarboxamide
CID 46875991
4-N,5-N-dimethyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]imidazole-4,5-dicarboxamide
CID 4979436
2-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methoxy-1,2,4-triazin-3-one
CID 171762986
methyl 3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylimidazo[4,5-b]pyridine-7-carboxylate
CID 164669102
1-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-nitropyrazole-5-carboxamide
CID 23269148
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-N,5-N-dipropylimidazole-4,5-dicarboxamide
CID 54280693
acetic acid;2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazine-3,5-dione
CID 23617674
5-amino-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide
CID 46875910
5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl](4,5-13C2,315N)imidazole-4-carboxamide
CID 139026028
ethyl 5-carbamoyl-4-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrazolo[4,5-d]triazine-7-carboxylate
CID 163726228

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxypyrazole-3,5-dicarboxylate?
The IUPAC name of dimethyl 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxypyrazole-3,5-dicarboxylate (CID 54725842) is dimethyl 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxypyrazole-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxypyrazole-3,5-dicarboxylate?
The canonical SMILES for dimethyl 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxypyrazole-3,5-dicarboxylate is COC(=O)c1nn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(C(=O)OC)c1O.
What is the InChIKey of dimethyl 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxypyrazole-3,5-dicarboxylate?
The InChIKey is GBGJYTOTJZSZAY-GGUYCOGGSA-N. The full InChI is InChI=1S/C12H16N2O9/c1-21-11(19)5-8(17)6(12(20)22-2)14(13-5)10-9(18)7(16)4(3-15)23-10/h4,7,9-10,15-18H,3H2,1-2H3/t4-,7-,9-,10-/m1/s1.
What are the key properties of dimethyl 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxypyrazole-3,5-dicarboxylate?
dimethyl 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxypyrazole-3,5-dicarboxylate has a molecular weight of 332.27 g/mol, XLogP of -2.23, 4 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxypyrazole-3,5-dicarboxylate is sourced from PubChem (CID 54725842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).