(2S,5R)-2-[(Z,3S,4S,5R)-3-amino-4,5-dihydroxyhept-1-enyl]-6-(hydroxymethyl)oxane-3,4,5-triol

C13H25NO7 — CID 59881583

About (2S,5R)-2-[(Z,3S,4S,5R)-3-amino-4,5-dihydroxyhept-1-enyl]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,5R)-2-[(Z,3S,4S,5R)-3-amino-4,5-dihydroxyhept-1-enyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 59881583) has the molecular formula C13H25NO7 and a molecular weight of 307.34 g/mol. Its IUPAC name is (2S,5R)-2-[(Z,3S,4S,5R)-3-amino-4,5-dihydroxyhept-1-enyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,5R)-2-[(Z,3S,4S,5R)-3-amino-4,5-dihydroxyhept-1-enyl]-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 59881583
• Molecular Formula: C13H25NO7
• Molecular Weight: 307.34 g/mol
• Exact Mass: 307.16
• IUPAC Name: (2S,5R)-2-[(Z,3S,4S,5R)-3-amino-4,5-dihydroxyhept-1-enyl]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: CC[C@@H](O)[C@@H](O)[C@@H](N)/C=C\[C@@H]1OC(CO)[C@H](O)C(O)C1O
• InChI: InChI=1S/C13H25NO7/c1-2-7(16)10(17)6(14)3-4-8-11(18)13(20)12(19)9(5-15)21-8/h3-4,6-13,15-20H,2,5,14H2,1H3/b4-3-/t6-,7+,8-,9?,10-,11?,12-,13?/m0/s1
• InChIKey: NDADBUWUHAFFSK-ZYMMHONLSA-N
• XLogP: -3.16
• TPSA: 156.63 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	307.34
LogP ≤ 5	-3.16
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2-[(Z,3S,4S,5R)-3-amino-4,5-dihydroxyhept-1-enyl]-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2S,5R)-2-[(Z,3S,4S,5R)-3-amino-4,5-dihydroxyhept-1-enyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 59881583) is (2S,5R)-2-[(Z,3S,4S,5R)-3-amino-4,5-dihydroxyhept-1-enyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (2S,5R)-2-[(Z,3S,4S,5R)-3-amino-4,5-dihydroxyhept-1-enyl]-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2S,5R)-2-[(Z,3S,4S,5R)-3-amino-4,5-dihydroxyhept-1-enyl]-6-(hydroxymethyl)oxane-3,4,5-triol is CC[C@@H](O)[C@@H](O)[C@@H](N)/C=C\[C@@H]1OC(CO)[C@H](O)C(O)C1O.

What is the InChIKey of (2S,5R)-2-[(Z,3S,4S,5R)-3-amino-4,5-dihydroxyhept-1-enyl]-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is NDADBUWUHAFFSK-ZYMMHONLSA-N. The full InChI is InChI=1S/C13H25NO7/c1-2-7(16)10(17)6(14)3-4-8-11(18)13(20)12(19)9(5-15)21-8/h3-4,6-13,15-20H,2,5,14H2,1H3/b4-3-/t6-,7+,8-,9?,10-,11?,12-,13?/m0/s1.

What are the key properties of (2S,5R)-2-[(Z,3S,4S,5R)-3-amino-4,5-dihydroxyhept-1-enyl]-6-(hydroxymethyl)oxane-3,4,5-triol?

(2S,5R)-2-[(Z,3S,4S,5R)-3-amino-4,5-dihydroxyhept-1-enyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 307.34 g/mol, XLogP of -3.16, 6 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R)-2-[(Z,3S,4S,5R)-3-amino-4,5-dihydroxyhept-1-enyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 59881583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).