(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol

C12H26N4O8 — CID 171784599

About (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol

(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (PubChem CID 171784599) has the molecular formula C12H26N4O8 and a molecular weight of 354.36 g/mol. Its IUPAC name is (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol.

Molecular Properties

• Compound Name: (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
• PubChem CID: 171784599
• Molecular Formula: C12H26N4O8
• Molecular Weight: 354.36 g/mol
• Exact Mass: 354.18
• IUPAC Name: (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
• SMILES: NC(N)=NCCC[C@H](N)C(=O)O.OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C6H14N4O2.C6H12O6/c7-4(5(11)12)2-1-3-10-6(8)9;7-1-2-3(8)4(9)5(10)6(11)12-2/h4H,1-3,7H2,(H,11,12)(H4,8,9,10);2-11H,1H2/t4-;2-,3-,4+,5-,6?/m01/s1
• InChIKey: HRLLSTDRYODZPG-MXXQJTOGSA-N
• XLogP: -4.77
• TPSA: 238.10 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	354.36
LogP ≤ 5	-4.77
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol?

The IUPAC name of (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (CID 171784599) is (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol.

What is the SMILES notation for (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol?

The canonical SMILES for (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol is NC(N)=NCCC[C@H](N)C(=O)O.OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol?

The InChIKey is HRLLSTDRYODZPG-MXXQJTOGSA-N. The full InChI is InChI=1S/C6H14N4O2.C6H12O6/c7-4(5(11)12)2-1-3-10-6(8)9;7-1-2-3(8)4(9)5(10)6(11)12-2/h4H,1-3,7H2,(H,11,12)(H4,8,9,10);2-11H,1H2/t4-;2-,3-,4+,5-,6?/m01/s1.

What are the key properties of (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol?

(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol has a molecular weight of 354.36 g/mol, XLogP of -4.77, 6 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol is sourced from PubChem (CID 171784599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).