sodium (3S,4R,6R)-3,4,5-trihydroxy-6-[(3S)-2-oxo-5-pyridin-3-yl-1-(trideuteriomethyl)pyrrolidin-3-yl]oxyoxane-2-carboxylate

C16H19N2NaO8 — CID 172641992

IUPACsodium (3S,4R,6R)-3,4,5-trihydroxy-6-[(3S)-2-oxo-5-pyridin-3-yl-1-(trideuteriomethyl)pyrrolidin-3-yl]oxyoxane-2-carboxylate
SMILES[2H]C([2H])([2H])N1C(=O)[C@@H](O[C@@H]2OC(C(=O)[O-])[C@@H](O)[C@@H](O)C2O)CC1c1cccnc1.[Na+]
InChIInChI=1S/C16H20N2O8.Na/c1-18-8(7-3-2-4-17-6-7)5-9(14(18)22)25-16-12(21)10(19)11(20)13(26-16)15(23)24;/h2-4,6,8-13,16,19-21H,5H2,1H3,(H,23,24);/q;+1/p-1/t8?,9-,10+,11-,12?,13?,16+;/m0./s1/i1D3;
InChIKeyHVQWZFLUJKZION-CVQHINJCSA-M
MW393.34 g/mol
LogP-6.07
Rot. Bonds5

About sodium (3S,4R,6R)-3,4,5-trihydroxy-6-[(3S)-2-oxo-5-pyridin-3-yl-1-(trideuteriomethyl)pyrrolidin-3-yl]oxyoxane-2-carboxylate

sodium (3S,4R,6R)-3,4,5-trihydroxy-6-[(3S)-2-oxo-5-pyridin-3-yl-1-(trideuteriomethyl)pyrrolidin-3-yl]oxyoxane-2-carboxylate (PubChem CID 172641992) has the molecular formula C16H19N2NaO8 and a molecular weight of 393.34 g/mol. Its IUPAC name is sodium (3S,4R,6R)-3,4,5-trihydroxy-6-[(3S)-2-oxo-5-pyridin-3-yl-1-(trideuteriomethyl)pyrrolidin-3-yl]oxyoxane-2-carboxylate.

Molecular Properties

Compound Namesodium (3S,4R,6R)-3,4,5-trihydroxy-6-[(3S)-2-oxo-5-pyridin-3-yl-1-(trideuteriomethyl)pyrrolidin-3-yl]oxyoxane-2-carboxylate
PubChem CID172641992
Molecular FormulaC16H19N2NaO8
Molecular Weight393.34 g/mol
Exact Mass393.12
IUPAC Namesodium (3S,4R,6R)-3,4,5-trihydroxy-6-[(3S)-2-oxo-5-pyridin-3-yl-1-(trideuteriomethyl)pyrrolidin-3-yl]oxyoxane-2-carboxylate
SMILES[2H]C([2H])([2H])N1C(=O)[C@@H](O[C@@H]2OC(C(=O)[O-])[C@@H](O)[C@@H](O)C2O)CC1c1cccnc1.[Na+]
InChIInChI=1S/C16H20N2O8.Na/c1-18-8(7-3-2-4-17-6-7)5-9(14(18)22)25-16-12(21)10(19)11(20)13(26-16)15(23)24;/h2-4,6,8-13,16,19-21H,5H2,1H3,(H,23,24);/q;+1/p-1/t8?,9-,10+,11-,12?,13?,16+;/m0./s1/i1D3;
InChIKeyHVQWZFLUJKZION-CVQHINJCSA-M
XLogP-6.07
TPSA152.48 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.34
LogP ≤ 5-6.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze sodium (3S,4R,6R)-3,4,5-trihydroxy-6-[(3S)-2-oxo-5-pyridin-3-yl-1-(trideuteriomethyl)pyrrolidin-3-yl]oxyoxane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium (3S,4R,6R)-3,4,5-trihydroxy-6-[(3S)-2-oxo-5-pyridin-3-yl-1-(trideuteriomethyl)pyrrolidin-3-yl]oxyoxane-2-carboxylate?
The IUPAC name of sodium (3S,4R,6R)-3,4,5-trihydroxy-6-[(3S)-2-oxo-5-pyridin-3-yl-1-(trideuteriomethyl)pyrrolidin-3-yl]oxyoxane-2-carboxylate (CID 172641992) is sodium (3S,4R,6R)-3,4,5-trihydroxy-6-[(3S)-2-oxo-5-pyridin-3-yl-1-(trideuteriomethyl)pyrrolidin-3-yl]oxyoxane-2-carboxylate.
What is the SMILES notation for sodium (3S,4R,6R)-3,4,5-trihydroxy-6-[(3S)-2-oxo-5-pyridin-3-yl-1-(trideuteriomethyl)pyrrolidin-3-yl]oxyoxane-2-carboxylate?
The canonical SMILES for sodium (3S,4R,6R)-3,4,5-trihydroxy-6-[(3S)-2-oxo-5-pyridin-3-yl-1-(trideuteriomethyl)pyrrolidin-3-yl]oxyoxane-2-carboxylate is [2H]C([2H])([2H])N1C(=O)[C@@H](O[C@@H]2OC(C(=O)[O-])[C@@H](O)[C@@H](O)C2O)CC1c1cccnc1.[Na+].
What is the InChIKey of sodium (3S,4R,6R)-3,4,5-trihydroxy-6-[(3S)-2-oxo-5-pyridin-3-yl-1-(trideuteriomethyl)pyrrolidin-3-yl]oxyoxane-2-carboxylate?
The InChIKey is HVQWZFLUJKZION-CVQHINJCSA-M. The full InChI is InChI=1S/C16H20N2O8.Na/c1-18-8(7-3-2-4-17-6-7)5-9(14(18)22)25-16-12(21)10(19)11(20)13(26-16)15(23)24;/h2-4,6,8-13,16,19-21H,5H2,1H3,(H,23,24);/q;+1/p-1/t8?,9-,10+,11-,12?,13?,16+;/m0./s1/i1D3;.
What are the key properties of sodium (3S,4R,6R)-3,4,5-trihydroxy-6-[(3S)-2-oxo-5-pyridin-3-yl-1-(trideuteriomethyl)pyrrolidin-3-yl]oxyoxane-2-carboxylate?
sodium (3S,4R,6R)-3,4,5-trihydroxy-6-[(3S)-2-oxo-5-pyridin-3-yl-1-(trideuteriomethyl)pyrrolidin-3-yl]oxyoxane-2-carboxylate has a molecular weight of 393.34 g/mol, XLogP of -6.07, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (3S,4R,6R)-3,4,5-trihydroxy-6-[(3S)-2-oxo-5-pyridin-3-yl-1-(trideuteriomethyl)pyrrolidin-3-yl]oxyoxane-2-carboxylate is sourced from PubChem (CID 172641992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).