1-O-[[(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 4-O-methyl (2S)-2-hydroxybutanedioate

C16H22N2O9 — CID 154954487

IUPAC1-O-[[(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 4-O-methyl (2S)-2-hydroxybutanedioate
SMILESCOC(=O)C[C@H](O)C(=O)OC[C@H]1O[C@@H](N2C=CCC(C(N)=O)=C2)[C@H](O)[C@@H]1O
InChIInChI=1S/C16H22N2O9/c1-25-11(20)5-9(19)16(24)26-7-10-12(21)13(22)15(27-10)18-4-2-3-8(6-18)14(17)23/h2,4,6,9-10,12-13,15,19,21-22H,3,5,7H2,1H3,(H2,17,23)/t9-,10+,12+,13+,15+/m0/s1
InChIKeyRFVGAZHJDUAKQK-KHBBOIOASA-N
MW386.36 g/mol
LogP-2.51
Rot. Bonds7

About 1-O-[[(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 4-O-methyl (2S)-2-hydroxybutanedioate

1-O-[[(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 4-O-methyl (2S)-2-hydroxybutanedioate (PubChem CID 154954487) has the molecular formula C16H22N2O9 and a molecular weight of 386.36 g/mol. Its IUPAC name is 1-O-[[(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 4-O-methyl (2S)-2-hydroxybutanedioate.

Molecular Properties

Compound Name1-O-[[(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 4-O-methyl (2S)-2-hydroxybutanedioate
PubChem CID154954487
Molecular FormulaC16H22N2O9
Molecular Weight386.36 g/mol
Exact Mass386.13
IUPAC Name1-O-[[(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 4-O-methyl (2S)-2-hydroxybutanedioate
SMILESCOC(=O)C[C@H](O)C(=O)OC[C@H]1O[C@@H](N2C=CCC(C(N)=O)=C2)[C@H](O)[C@@H]1O
InChIInChI=1S/C16H22N2O9/c1-25-11(20)5-9(19)16(24)26-7-10-12(21)13(22)15(27-10)18-4-2-3-8(6-18)14(17)23/h2,4,6,9-10,12-13,15,19,21-22H,3,5,7H2,1H3,(H2,17,23)/t9-,10+,12+,13+,15+/m0/s1
InChIKeyRFVGAZHJDUAKQK-KHBBOIOASA-N
XLogP-2.51
TPSA168.85 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.36
LogP ≤ 5-2.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 1-O-[[(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 4-O-methyl (2S)-2-hydroxybutanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-O-[[(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 4-O-methyl (2S)-2-hydroxybutanedioate?
The IUPAC name of 1-O-[[(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 4-O-methyl (2S)-2-hydroxybutanedioate (CID 154954487) is 1-O-[[(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 4-O-methyl (2S)-2-hydroxybutanedioate.
What is the SMILES notation for 1-O-[[(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 4-O-methyl (2S)-2-hydroxybutanedioate?
The canonical SMILES for 1-O-[[(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 4-O-methyl (2S)-2-hydroxybutanedioate is COC(=O)C[C@H](O)C(=O)OC[C@H]1O[C@@H](N2C=CCC(C(N)=O)=C2)[C@H](O)[C@@H]1O.
What is the InChIKey of 1-O-[[(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 4-O-methyl (2S)-2-hydroxybutanedioate?
The InChIKey is RFVGAZHJDUAKQK-KHBBOIOASA-N. The full InChI is InChI=1S/C16H22N2O9/c1-25-11(20)5-9(19)16(24)26-7-10-12(21)13(22)15(27-10)18-4-2-3-8(6-18)14(17)23/h2,4,6,9-10,12-13,15,19,21-22H,3,5,7H2,1H3,(H2,17,23)/t9-,10+,12+,13+,15+/m0/s1.
What are the key properties of 1-O-[[(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 4-O-methyl (2S)-2-hydroxybutanedioate?
1-O-[[(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 4-O-methyl (2S)-2-hydroxybutanedioate has a molecular weight of 386.36 g/mol, XLogP of -2.51, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[[(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 4-O-methyl (2S)-2-hydroxybutanedioate is sourced from PubChem (CID 154954487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).