methyl 2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-phenylpyrimidine-4-carboxylate

C17H18N2O6 — CID 71732471

IUPACmethyl 2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-phenylpyrimidine-4-carboxylate
SMILESCOC(=O)c1cc(-c2ccccc2)nc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1
InChIInChI=1S/C17H18N2O6/c1-24-17(23)11-7-10(9-5-3-2-4-6-9)18-16(19-11)15-14(22)13(21)12(8-20)25-15/h2-7,12-15,20-22H,8H2,1H3/t12-,13-,14-,15-/m1/s1
InChIKeyDUHGJCXHENEYRI-KBUPBQIOSA-N
MW346.34 g/mol
LogP0.08
Rot. Bonds4

About methyl 2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-phenylpyrimidine-4-carboxylate

methyl 2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-phenylpyrimidine-4-carboxylate (PubChem CID 71732471) has the molecular formula C17H18N2O6 and a molecular weight of 346.34 g/mol. Its IUPAC name is methyl 2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-phenylpyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-phenylpyrimidine-4-carboxylate
PubChem CID71732471
Molecular FormulaC17H18N2O6
Molecular Weight346.34 g/mol
Exact Mass346.12
IUPAC Namemethyl 2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-phenylpyrimidine-4-carboxylate
SMILESCOC(=O)c1cc(-c2ccccc2)nc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1
InChIInChI=1S/C17H18N2O6/c1-24-17(23)11-7-10(9-5-3-2-4-6-9)18-16(19-11)15-14(22)13(21)12(8-20)25-15/h2-7,12-15,20-22H,8H2,1H3/t12-,13-,14-,15-/m1/s1
InChIKeyDUHGJCXHENEYRI-KBUPBQIOSA-N
XLogP0.08
TPSA122.00 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 50.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze methyl 2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-phenylpyrimidine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-phenylpyrimidine-4-carboxylate?
The IUPAC name of methyl 2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-phenylpyrimidine-4-carboxylate (CID 71732471) is methyl 2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-phenylpyrimidine-4-carboxylate.
What is the SMILES notation for methyl 2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-phenylpyrimidine-4-carboxylate?
The canonical SMILES for methyl 2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-phenylpyrimidine-4-carboxylate is COC(=O)c1cc(-c2ccccc2)nc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1.
What is the InChIKey of methyl 2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-phenylpyrimidine-4-carboxylate?
The InChIKey is DUHGJCXHENEYRI-KBUPBQIOSA-N. The full InChI is InChI=1S/C17H18N2O6/c1-24-17(23)11-7-10(9-5-3-2-4-6-9)18-16(19-11)15-14(22)13(21)12(8-20)25-15/h2-7,12-15,20-22H,8H2,1H3/t12-,13-,14-,15-/m1/s1.
What are the key properties of methyl 2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-phenylpyrimidine-4-carboxylate?
methyl 2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-phenylpyrimidine-4-carboxylate has a molecular weight of 346.34 g/mol, XLogP of 0.08, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-phenylpyrimidine-4-carboxylate is sourced from PubChem (CID 71732471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).