sodium (2R,3R,4R)-3-methyl-4-[4-(2-methylpropyl)triazol-1-yl]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate

C16H24N3NaO6 — CID 157238733

IUPACsodium (2R,3R,4R)-3-methyl-4-[4-(2-methylpropyl)triazol-1-yl]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate
SMILESCC(C)Cc1cn([C@H]2C=C(C(=O)[O-])O[C@@H]([C@H](O)[C@H](O)CO)[C@@H]2C)nn1.[Na+]
InChIInChI=1S/C16H25N3O6.Na/c1-8(2)4-10-6-19(18-17-10)11-5-13(16(23)24)25-15(9(11)3)14(22)12(21)7-20;/h5-6,8-9,11-12,14-15,20-22H,4,7H2,1-3H3,(H,23,24);/q;+1/p-1/t9-,11+,12-,14-,15-;/m1./s1
InChIKeyAUYNFCUZEHASBN-WIGRMGLPSA-M
MW377.37 g/mol
LogP-4.60
Rot. Bonds7

About sodium (2R,3R,4R)-3-methyl-4-[4-(2-methylpropyl)triazol-1-yl]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate

sodium (2R,3R,4R)-3-methyl-4-[4-(2-methylpropyl)triazol-1-yl]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate (PubChem CID 157238733) has the molecular formula C16H24N3NaO6 and a molecular weight of 377.37 g/mol. Its IUPAC name is sodium (2R,3R,4R)-3-methyl-4-[4-(2-methylpropyl)triazol-1-yl]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate.

Molecular Properties

Compound Namesodium (2R,3R,4R)-3-methyl-4-[4-(2-methylpropyl)triazol-1-yl]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate
PubChem CID157238733
Molecular FormulaC16H24N3NaO6
Molecular Weight377.37 g/mol
Exact Mass377.16
IUPAC Namesodium (2R,3R,4R)-3-methyl-4-[4-(2-methylpropyl)triazol-1-yl]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate
SMILESCC(C)Cc1cn([C@H]2C=C(C(=O)[O-])O[C@@H]([C@H](O)[C@H](O)CO)[C@@H]2C)nn1.[Na+]
InChIInChI=1S/C16H25N3O6.Na/c1-8(2)4-10-6-19(18-17-10)11-5-13(16(23)24)25-15(9(11)3)14(22)12(21)7-20;/h5-6,8-9,11-12,14-15,20-22H,4,7H2,1-3H3,(H,23,24);/q;+1/p-1/t9-,11+,12-,14-,15-;/m1./s1
InChIKeyAUYNFCUZEHASBN-WIGRMGLPSA-M
XLogP-4.60
TPSA140.76 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.37
LogP ≤ 5-4.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze sodium (2R,3R,4R)-3-methyl-4-[4-(2-methylpropyl)triazol-1-yl]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium (2R,3R,4R)-3-methyl-4-[4-(2-methylpropyl)triazol-1-yl]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate?
The IUPAC name of sodium (2R,3R,4R)-3-methyl-4-[4-(2-methylpropyl)triazol-1-yl]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate (CID 157238733) is sodium (2R,3R,4R)-3-methyl-4-[4-(2-methylpropyl)triazol-1-yl]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate.
What is the SMILES notation for sodium (2R,3R,4R)-3-methyl-4-[4-(2-methylpropyl)triazol-1-yl]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate?
The canonical SMILES for sodium (2R,3R,4R)-3-methyl-4-[4-(2-methylpropyl)triazol-1-yl]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate is CC(C)Cc1cn([C@H]2C=C(C(=O)[O-])O[C@@H]([C@H](O)[C@H](O)CO)[C@@H]2C)nn1.[Na+].
What is the InChIKey of sodium (2R,3R,4R)-3-methyl-4-[4-(2-methylpropyl)triazol-1-yl]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate?
The InChIKey is AUYNFCUZEHASBN-WIGRMGLPSA-M. The full InChI is InChI=1S/C16H25N3O6.Na/c1-8(2)4-10-6-19(18-17-10)11-5-13(16(23)24)25-15(9(11)3)14(22)12(21)7-20;/h5-6,8-9,11-12,14-15,20-22H,4,7H2,1-3H3,(H,23,24);/q;+1/p-1/t9-,11+,12-,14-,15-;/m1./s1.
What are the key properties of sodium (2R,3R,4R)-3-methyl-4-[4-(2-methylpropyl)triazol-1-yl]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate?
sodium (2R,3R,4R)-3-methyl-4-[4-(2-methylpropyl)triazol-1-yl]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate has a molecular weight of 377.37 g/mol, XLogP of -4.60, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2R,3R,4R)-3-methyl-4-[4-(2-methylpropyl)triazol-1-yl]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate is sourced from PubChem (CID 157238733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).