4-amino-3-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid

C9H15NO7 — CID 46780139

IUPAC4-amino-3-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESNC1C=C(C(=O)O)OC([C@H](O)[C@H](O)CO)C1O
InChIInChI=1S/C9H15NO7/c10-3-1-5(9(15)16)17-8(6(3)13)7(14)4(12)2-11/h1,3-4,6-8,11-14H,2,10H2,(H,15,16)/t3?,4-,6?,7-,8?/m1/s1
InChIKeyDLPBPEUAQGGZEN-SDDMMPNHSA-N
MW249.22 g/mol
LogP-3.24
Rot. Bonds4

About 4-amino-3-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid

4-amino-3-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 46780139) has the molecular formula C9H15NO7 and a molecular weight of 249.22 g/mol. Its IUPAC name is 4-amino-3-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

Compound Name4-amino-3-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
PubChem CID46780139
Molecular FormulaC9H15NO7
Molecular Weight249.22 g/mol
Exact Mass249.08
IUPAC Name4-amino-3-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESNC1C=C(C(=O)O)OC([C@H](O)[C@H](O)CO)C1O
InChIInChI=1S/C9H15NO7/c10-3-1-5(9(15)16)17-8(6(3)13)7(14)4(12)2-11/h1,3-4,6-8,11-14H,2,10H2,(H,15,16)/t3?,4-,6?,7-,8?/m1/s1
InChIKeyDLPBPEUAQGGZEN-SDDMMPNHSA-N
XLogP-3.24
TPSA153.47 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500249.22
LogP ≤ 5-3.24
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
The IUPAC name of 4-amino-3-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 46780139) is 4-amino-3-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid.
What is the SMILES notation for 4-amino-3-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
The canonical SMILES for 4-amino-3-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid is NC1C=C(C(=O)O)OC([C@H](O)[C@H](O)CO)C1O.
What is the InChIKey of 4-amino-3-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
The InChIKey is DLPBPEUAQGGZEN-SDDMMPNHSA-N. The full InChI is InChI=1S/C9H15NO7/c10-3-1-5(9(15)16)17-8(6(3)13)7(14)4(12)2-11/h1,3-4,6-8,11-14H,2,10H2,(H,15,16)/t3?,4-,6?,7-,8?/m1/s1.
What are the key properties of 4-amino-3-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
4-amino-3-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 249.22 g/mol, XLogP of -3.24, 4 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 46780139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).