5-amino-4-(1-aminoethenylamino)-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

C11H19F2N3O6 — CID 90360413

About 5-amino-4-(1-aminoethenylamino)-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

5-amino-4-(1-aminoethenylamino)-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (PubChem CID 90360413) has the molecular formula C11H19F2N3O6 and a molecular weight of 327.28 g/mol. Its IUPAC name is 5-amino-4-(1-aminoethenylamino)-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-amino-4-(1-aminoethenylamino)-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
• PubChem CID: 90360413
• Molecular Formula: C11H19F2N3O6
• Molecular Weight: 327.28 g/mol
• Exact Mass: 327.12
• IUPAC Name: 5-amino-4-(1-aminoethenylamino)-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
• SMILES: C=C(N)NC1C(N)C([C@H](O)[C@H](O)CO)OC(F)(C(=O)O)C1F
• InChI: InChI=1S/C11H19F2N3O6/c1-3(14)16-6-5(15)8(7(19)4(18)2-17)22-11(13,9(6)12)10(20)21/h4-9,16-19H,1-2,14-15H2,(H,20,21)/t4-,5?,6?,7-,8?,9?,11?/m1/s1
• InChIKey: ZXPFZFRFFKXOTG-XVXNLUDOSA-N
• XLogP: -3.10
• TPSA: 171.29 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	327.28
LogP ≤ 5	-3.10
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-(1-aminoethenylamino)-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The IUPAC name of 5-amino-4-(1-aminoethenylamino)-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CID 90360413) is 5-amino-4-(1-aminoethenylamino)-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

What is the SMILES notation for 5-amino-4-(1-aminoethenylamino)-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The canonical SMILES for 5-amino-4-(1-aminoethenylamino)-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is C=C(N)NC1C(N)C([C@H](O)[C@H](O)CO)OC(F)(C(=O)O)C1F.

What is the InChIKey of 5-amino-4-(1-aminoethenylamino)-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The InChIKey is ZXPFZFRFFKXOTG-XVXNLUDOSA-N. The full InChI is InChI=1S/C11H19F2N3O6/c1-3(14)16-6-5(15)8(7(19)4(18)2-17)22-11(13,9(6)12)10(20)21/h4-9,16-19H,1-2,14-15H2,(H,20,21)/t4-,5?,6?,7-,8?,9?,11?/m1/s1.

What are the key properties of 5-amino-4-(1-aminoethenylamino)-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

5-amino-4-(1-aminoethenylamino)-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid has a molecular weight of 327.28 g/mol, XLogP of -3.10, 6 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-4-(1-aminoethenylamino)-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is sourced from PubChem (CID 90360413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).