[(2R,3R,4R,5R,6R)-3,4-diacetyloxy-5-(2-amino-2-oxoethyl)-6-[2-(3-aminopropylamino)-2-oxoethoxy]oxan-2-yl]methyl acetate

C19H31N3O10 — CID 175039258

About [(2R,3R,4R,5R,6R)-3,4-diacetyloxy-5-(2-amino-2-oxoethyl)-6-[2-(3-aminopropylamino)-2-oxoethoxy]oxan-2-yl]methyl acetate

[(2R,3R,4R,5R,6R)-3,4-diacetyloxy-5-(2-amino-2-oxoethyl)-6-[2-(3-aminopropylamino)-2-oxoethoxy]oxan-2-yl]methyl acetate (PubChem CID 175039258) has the molecular formula C19H31N3O10 and a molecular weight of 461.47 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6R)-3,4-diacetyloxy-5-(2-amino-2-oxoethyl)-6-[2-(3-aminopropylamino)-2-oxoethoxy]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R,6R)-3,4-diacetyloxy-5-(2-amino-2-oxoethyl)-6-[2-(3-aminopropylamino)-2-oxoethoxy]oxan-2-yl]methyl acetate
• PubChem CID: 175039258
• Molecular Formula: C19H31N3O10
• Molecular Weight: 461.47 g/mol
• Exact Mass: 461.20
• IUPAC Name: [(2R,3R,4R,5R,6R)-3,4-diacetyloxy-5-(2-amino-2-oxoethyl)-6-[2-(3-aminopropylamino)-2-oxoethoxy]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](OCC(=O)NCCCN)[C@H](CC(N)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C19H31N3O10/c1-10(23)28-8-14-18(31-12(3)25)17(30-11(2)24)13(7-15(21)26)19(32-14)29-9-16(27)22-6-4-5-20/h13-14,17-19H,4-9,20H2,1-3H3,(H2,21,26)(H,22,27)/t13-,14-,17-,18+,19-/m1/s1
• InChIKey: RINMIYZEWHWTIU-XABSUIGJSA-N
• XLogP: -1.89
• TPSA: 195.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.47
LogP ≤ 5	-1.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R,6R)-3,4-diacetyloxy-5-(2-amino-2-oxoethyl)-6-[2-(3-aminopropylamino)-2-oxoethoxy]oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4R,5R,6R)-3,4-diacetyloxy-5-(2-amino-2-oxoethyl)-6-[2-(3-aminopropylamino)-2-oxoethoxy]oxan-2-yl]methyl acetate (CID 175039258) is [(2R,3R,4R,5R,6R)-3,4-diacetyloxy-5-(2-amino-2-oxoethyl)-6-[2-(3-aminopropylamino)-2-oxoethoxy]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4R,5R,6R)-3,4-diacetyloxy-5-(2-amino-2-oxoethyl)-6-[2-(3-aminopropylamino)-2-oxoethoxy]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4R,5R,6R)-3,4-diacetyloxy-5-(2-amino-2-oxoethyl)-6-[2-(3-aminopropylamino)-2-oxoethoxy]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](OCC(=O)NCCCN)[C@H](CC(N)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4R,5R,6R)-3,4-diacetyloxy-5-(2-amino-2-oxoethyl)-6-[2-(3-aminopropylamino)-2-oxoethoxy]oxan-2-yl]methyl acetate?

The InChIKey is RINMIYZEWHWTIU-XABSUIGJSA-N. The full InChI is InChI=1S/C19H31N3O10/c1-10(23)28-8-14-18(31-12(3)25)17(30-11(2)24)13(7-15(21)26)19(32-14)29-9-16(27)22-6-4-5-20/h13-14,17-19H,4-9,20H2,1-3H3,(H2,21,26)(H,22,27)/t13-,14-,17-,18+,19-/m1/s1.

What are the key properties of [(2R,3R,4R,5R,6R)-3,4-diacetyloxy-5-(2-amino-2-oxoethyl)-6-[2-(3-aminopropylamino)-2-oxoethoxy]oxan-2-yl]methyl acetate?

[(2R,3R,4R,5R,6R)-3,4-diacetyloxy-5-(2-amino-2-oxoethyl)-6-[2-(3-aminopropylamino)-2-oxoethoxy]oxan-2-yl]methyl acetate has a molecular weight of 461.47 g/mol, XLogP of -1.89, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R,6R)-3,4-diacetyloxy-5-(2-amino-2-oxoethyl)-6-[2-(3-aminopropylamino)-2-oxoethoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 175039258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).