[4-[[carboxymethyl-[2-[carboxymethyl-[[3-hydroxy-6-[[hydroxy(oxido)phosphoryl]oxymethyl]-2-methyl-4-pyridinyl]methyl]amino]ethyl]amino]methyl]-5-hydroxy-6-methyl-2-pyridinyl]methyl hydrogen phosphate;manganese(2+)

C22H30MnN4O14P2 — CID 76967443

About [4-[[carboxymethyl-[2-[carboxymethyl-[[3-hydroxy-6-[[hydroxy(oxido)phosphoryl]oxymethyl]-2-methyl-4-pyridinyl]methyl]amino]ethyl]amino]methyl]-5-hydroxy-6-methyl-2-pyridinyl]methyl hydrogen phosphate;manganese(2+)

[4-[[carboxymethyl-[2-[carboxymethyl-[[3-hydroxy-6-[[hydroxy(oxido)phosphoryl]oxymethyl]-2-methyl-4-pyridinyl]methyl]amino]ethyl]amino]methyl]-5-hydroxy-6-methyl-2-pyridinyl]methyl hydrogen phosphate;manganese(2+) (PubChem CID 76967443) has the molecular formula C22H30MnN4O14P2 and a molecular weight of 691.38 g/mol. Its IUPAC name is [4-[[carboxymethyl-[2-[carboxymethyl-[[3-hydroxy-6-[[hydroxy(oxido)phosphoryl]oxymethyl]-2-methyl-4-pyridinyl]methyl]amino]ethyl]amino]methyl]-5-hydroxy-6-methyl-2-pyridinyl]methyl hydrogen phosphate;manganese(2+).

Molecular Properties

• Compound Name: [4-[[carboxymethyl-[2-[carboxymethyl-[[3-hydroxy-6-[[hydroxy(oxido)phosphoryl]oxymethyl]-2-methyl-4-pyridinyl]methyl]amino]ethyl]amino]methyl]-5-hydroxy-6-methyl-2-pyridinyl]methyl hydrogen phosphate;manganese(2+)
• PubChem CID: 76967443
• Molecular Formula: C22H30MnN4O14P2
• Molecular Weight: 691.38 g/mol
• Exact Mass: 691.06
• IUPAC Name: [4-[[carboxymethyl-[2-[carboxymethyl-[[3-hydroxy-6-[[hydroxy(oxido)phosphoryl]oxymethyl]-2-methyl-4-pyridinyl]methyl]amino]ethyl]amino]methyl]-5-hydroxy-6-methyl-2-pyridinyl]methyl hydrogen phosphate;manganese(2+)
• SMILES: Cc1nc(COP(=O)([O-])O)cc(CN(CCN(CC(=O)O)Cc2cc(COP(=O)([O-])O)nc(C)c2O)CC(=O)O)c1O.[Mn+2]
• InChI: InChI=1S/C22H32N4O14P2.Mn/c1-13-21(31)15(5-17(23-13)11-39-41(33,34)35)7-25(9-19(27)28)3-4-26(10-20(29)30)8-16-6-18(12-40-42(36,37)38)24-14(2)22(16)32;/h5-6,31-32H,3-4,7-12H2,1-2H3,(H,27,28)(H,29,30)(H2,33,34,35)(H2,36,37,38);/q;+2/p-2
• InChIKey: CXFKOLCMCRBYPL-UHFFFAOYSA-L
• XLogP: -1.07
• TPSA: 286.50 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	691.38
LogP ≤ 5	-1.07
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[carboxymethyl-[2-[carboxymethyl-[[3-hydroxy-6-[[hydroxy(oxido)phosphoryl]oxymethyl]-2-methyl-4-pyridinyl]methyl]amino]ethyl]amino]methyl]-5-hydroxy-6-methyl-2-pyridinyl]methyl hydrogen phosphate;manganese(2+)?

The IUPAC name of [4-[[carboxymethyl-[2-[carboxymethyl-[[3-hydroxy-6-[[hydroxy(oxido)phosphoryl]oxymethyl]-2-methyl-4-pyridinyl]methyl]amino]ethyl]amino]methyl]-5-hydroxy-6-methyl-2-pyridinyl]methyl hydrogen phosphate;manganese(2+) (CID 76967443) is [4-[[carboxymethyl-[2-[carboxymethyl-[[3-hydroxy-6-[[hydroxy(oxido)phosphoryl]oxymethyl]-2-methyl-4-pyridinyl]methyl]amino]ethyl]amino]methyl]-5-hydroxy-6-methyl-2-pyridinyl]methyl hydrogen phosphate;manganese(2+).

What is the SMILES notation for [4-[[carboxymethyl-[2-[carboxymethyl-[[3-hydroxy-6-[[hydroxy(oxido)phosphoryl]oxymethyl]-2-methyl-4-pyridinyl]methyl]amino]ethyl]amino]methyl]-5-hydroxy-6-methyl-2-pyridinyl]methyl hydrogen phosphate;manganese(2+)?

The canonical SMILES for [4-[[carboxymethyl-[2-[carboxymethyl-[[3-hydroxy-6-[[hydroxy(oxido)phosphoryl]oxymethyl]-2-methyl-4-pyridinyl]methyl]amino]ethyl]amino]methyl]-5-hydroxy-6-methyl-2-pyridinyl]methyl hydrogen phosphate;manganese(2+) is Cc1nc(COP(=O)([O-])O)cc(CN(CCN(CC(=O)O)Cc2cc(COP(=O)([O-])O)nc(C)c2O)CC(=O)O)c1O.[Mn+2].

What is the InChIKey of [4-[[carboxymethyl-[2-[carboxymethyl-[[3-hydroxy-6-[[hydroxy(oxido)phosphoryl]oxymethyl]-2-methyl-4-pyridinyl]methyl]amino]ethyl]amino]methyl]-5-hydroxy-6-methyl-2-pyridinyl]methyl hydrogen phosphate;manganese(2+)?

The InChIKey is CXFKOLCMCRBYPL-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H32N4O14P2.Mn/c1-13-21(31)15(5-17(23-13)11-39-41(33,34)35)7-25(9-19(27)28)3-4-26(10-20(29)30)8-16-6-18(12-40-42(36,37)38)24-14(2)22(16)32;/h5-6,31-32H,3-4,7-12H2,1-2H3,(H,27,28)(H,29,30)(H2,33,34,35)(H2,36,37,38);/q;+2/p-2.

What are the key properties of [4-[[carboxymethyl-[2-[carboxymethyl-[[3-hydroxy-6-[[hydroxy(oxido)phosphoryl]oxymethyl]-2-methyl-4-pyridinyl]methyl]amino]ethyl]amino]methyl]-5-hydroxy-6-methyl-2-pyridinyl]methyl hydrogen phosphate;manganese(2+)?

[4-[[carboxymethyl-[2-[carboxymethyl-[[3-hydroxy-6-[[hydroxy(oxido)phosphoryl]oxymethyl]-2-methyl-4-pyridinyl]methyl]amino]ethyl]amino]methyl]-5-hydroxy-6-methyl-2-pyridinyl]methyl hydrogen phosphate;manganese(2+) has a molecular weight of 691.38 g/mol, XLogP of -1.07, 17 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[carboxymethyl-[2-[carboxymethyl-[[3-hydroxy-6-[[hydroxy(oxido)phosphoryl]oxymethyl]-2-methyl-4-pyridinyl]methyl]amino]ethyl]amino]methyl]-5-hydroxy-6-methyl-2-pyridinyl]methyl hydrogen phosphate;manganese(2+) is sourced from PubChem (CID 76967443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).