2-aminoacetate;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;bis(manganese(2+));phosphate

C12H17Mn2N6O10P — CID 67331477

About 2-aminoacetate;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;bis(manganese(2+));phosphate

2-aminoacetate;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;bis(manganese(2+));phosphate (PubChem CID 67331477) has the molecular formula C12H17Mn2N6O10P and a molecular weight of 546.15 g/mol. Its IUPAC name is 2-aminoacetate;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;bis(manganese(2+));phosphate.

Molecular Properties

• Compound Name: 2-aminoacetate;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;bis(manganese(2+));phosphate
• PubChem CID: 67331477
• Molecular Formula: C12H17Mn2N6O10P
• Molecular Weight: 546.15 g/mol
• Exact Mass: 545.95
• IUPAC Name: 2-aminoacetate;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;bis(manganese(2+));phosphate
• SMILES: NCC(=O)[O-].Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.O=P([O-])([O-])[O-].[Mn+2].[Mn+2]
• InChI: InChI=1S/C10H13N5O4.C2H5NO2.2Mn.H3O4P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10;3-1-2(4)5;;;1-5(2,3)4/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13);1,3H2,(H,4,5);;;(H3,1,2,3,4)/q;;2*+2;/p-4/t4-,6-,7-,10-;;;;/m1..../s1
• InChIKey: ICPBMINNMTVBPG-KWIZKVQNSA-J
• XLogP: -7.11
• TPSA: 291.94 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.15
LogP ≤ 5	-7.11
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-aminoacetate;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;bis(manganese(2+));phosphate?

The IUPAC name of 2-aminoacetate;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;bis(manganese(2+));phosphate (CID 67331477) is 2-aminoacetate;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;bis(manganese(2+));phosphate.

What is the SMILES notation for 2-aminoacetate;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;bis(manganese(2+));phosphate?

The canonical SMILES for 2-aminoacetate;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;bis(manganese(2+));phosphate is NCC(=O)[O-].Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.O=P([O-])([O-])[O-].[Mn+2].[Mn+2].

What is the InChIKey of 2-aminoacetate;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;bis(manganese(2+));phosphate?

The InChIKey is ICPBMINNMTVBPG-KWIZKVQNSA-J. The full InChI is InChI=1S/C10H13N5O4.C2H5NO2.2Mn.H3O4P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10;3-1-2(4)5;;;1-5(2,3)4/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13);1,3H2,(H,4,5);;;(H3,1,2,3,4)/q;;2*+2;/p-4/t4-,6-,7-,10-;;;;/m1..../s1.

What are the key properties of 2-aminoacetate;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;bis(manganese(2+));phosphate?

2-aminoacetate;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;bis(manganese(2+));phosphate has a molecular weight of 546.15 g/mol, XLogP of -7.11, 3 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-aminoacetate;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;bis(manganese(2+));phosphate is sourced from PubChem (CID 67331477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).