2-[2-[carboxylatomethyl-[[3-hydroxy-2-methyl-5-(phosphonatooxymethyl)-4-pyridinyl]methyl]amino]ethyl-[[3-hydroxy-2-methyl-5-(phosphonatooxymethyl)-4-pyridinyl]methyl]amino]acetate;hydron;manganese(2+)

C22H30MnN4O14P2 — CID 146019527

IUPAC2-[2-[carboxylatomethyl-[[3-hydroxy-2-methyl-5-(phosphonatooxymethyl)-4-pyridinyl]methyl]amino]ethyl-[[3-hydroxy-2-methyl-5-(phosphonatooxymethyl)-4-pyridinyl]methyl]amino]acetate;hydron;manganese(2+)
SMILESCc1ncc(COP(=O)([O-])[O-])c(CN(CCN(CC(=O)[O-])Cc2c(COP(=O)([O-])[O-])cnc(C)c2O)CC(=O)[O-])c1O.[H+].[H+].[H+].[H+].[Mn+2]
InChIInChI=1S/C22H32N4O14P2.Mn/c1-13-21(31)17(15(5-23-13)11-39-41(33,34)35)7-25(9-19(27)28)3-4-26(10-20(29)30)8-18-16(12-40-42(36,37)38)6-24-14(2)22(18)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
InChIKeyQDQFSBKXQQZVTB-UHFFFAOYSA-L
MW691.38 g/mol
LogP-4.55
Rot. Bonds17

About 2-[2-[carboxylatomethyl-[[3-hydroxy-2-methyl-5-(phosphonatooxymethyl)-4-pyridinyl]methyl]amino]ethyl-[[3-hydroxy-2-methyl-5-(phosphonatooxymethyl)-4-pyridinyl]methyl]amino]acetate;hydron;manganese(2+)

2-[2-[carboxylatomethyl-[[3-hydroxy-2-methyl-5-(phosphonatooxymethyl)-4-pyridinyl]methyl]amino]ethyl-[[3-hydroxy-2-methyl-5-(phosphonatooxymethyl)-4-pyridinyl]methyl]amino]acetate;hydron;manganese(2+) (PubChem CID 146019527) has the molecular formula C22H30MnN4O14P2 and a molecular weight of 691.38 g/mol. Its IUPAC name is 2-[2-[carboxylatomethyl-[[3-hydroxy-2-methyl-5-(phosphonatooxymethyl)-4-pyridinyl]methyl]amino]ethyl-[[3-hydroxy-2-methyl-5-(phosphonatooxymethyl)-4-pyridinyl]methyl]amino]acetate;hydron;manganese(2+).

Molecular Properties

Compound Name2-[2-[carboxylatomethyl-[[3-hydroxy-2-methyl-5-(phosphonatooxymethyl)-4-pyridinyl]methyl]amino]ethyl-[[3-hydroxy-2-methyl-5-(phosphonatooxymethyl)-4-pyridinyl]methyl]amino]acetate;hydron;manganese(2+)
PubChem CID146019527
Molecular FormulaC22H30MnN4O14P2
Molecular Weight691.38 g/mol
Exact Mass691.06
IUPAC Name2-[2-[carboxylatomethyl-[[3-hydroxy-2-methyl-5-(phosphonatooxymethyl)-4-pyridinyl]methyl]amino]ethyl-[[3-hydroxy-2-methyl-5-(phosphonatooxymethyl)-4-pyridinyl]methyl]amino]acetate;hydron;manganese(2+)
SMILESCc1ncc(COP(=O)([O-])[O-])c(CN(CCN(CC(=O)[O-])Cc2c(COP(=O)([O-])[O-])cnc(C)c2O)CC(=O)[O-])c1O.[H+].[H+].[H+].[H+].[Mn+2]
InChIInChI=1S/C22H32N4O14P2.Mn/c1-13-21(31)17(15(5-23-13)11-39-41(33,34)35)7-25(9-19(27)28)3-4-26(10-20(29)30)8-18-16(12-40-42(36,37)38)6-24-14(2)22(18)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
InChIKeyQDQFSBKXQQZVTB-UHFFFAOYSA-L
XLogP-4.55
TPSA297.82 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.38
LogP ≤ 5-4.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 2-[2-[carboxylatomethyl-[[3-hydroxy-2-methyl-5-(phosphonatooxymethyl)-4-pyridinyl]methyl]amino]ethyl-[[3-hydroxy-2-methyl-5-(phosphonatooxymethyl)-4-pyridinyl]methyl]amino]acetate;hydron;manganese(2+) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[carboxylatomethyl-[[3-hydroxy-2-methyl-5-(phosphonatooxymethyl)-4-pyridinyl]methyl]amino]ethyl-[[3-hydroxy-2-methyl-5-(phosphonatooxymethyl)-4-pyridinyl]methyl]amino]acetate;hydron;manganese(2+)?
The IUPAC name of 2-[2-[carboxylatomethyl-[[3-hydroxy-2-methyl-5-(phosphonatooxymethyl)-4-pyridinyl]methyl]amino]ethyl-[[3-hydroxy-2-methyl-5-(phosphonatooxymethyl)-4-pyridinyl]methyl]amino]acetate;hydron;manganese(2+) (CID 146019527) is 2-[2-[carboxylatomethyl-[[3-hydroxy-2-methyl-5-(phosphonatooxymethyl)-4-pyridinyl]methyl]amino]ethyl-[[3-hydroxy-2-methyl-5-(phosphonatooxymethyl)-4-pyridinyl]methyl]amino]acetate;hydron;manganese(2+).
What is the SMILES notation for 2-[2-[carboxylatomethyl-[[3-hydroxy-2-methyl-5-(phosphonatooxymethyl)-4-pyridinyl]methyl]amino]ethyl-[[3-hydroxy-2-methyl-5-(phosphonatooxymethyl)-4-pyridinyl]methyl]amino]acetate;hydron;manganese(2+)?
The canonical SMILES for 2-[2-[carboxylatomethyl-[[3-hydroxy-2-methyl-5-(phosphonatooxymethyl)-4-pyridinyl]methyl]amino]ethyl-[[3-hydroxy-2-methyl-5-(phosphonatooxymethyl)-4-pyridinyl]methyl]amino]acetate;hydron;manganese(2+) is Cc1ncc(COP(=O)([O-])[O-])c(CN(CCN(CC(=O)[O-])Cc2c(COP(=O)([O-])[O-])cnc(C)c2O)CC(=O)[O-])c1O.[H+].[H+].[H+].[H+].[Mn+2].
What is the InChIKey of 2-[2-[carboxylatomethyl-[[3-hydroxy-2-methyl-5-(phosphonatooxymethyl)-4-pyridinyl]methyl]amino]ethyl-[[3-hydroxy-2-methyl-5-(phosphonatooxymethyl)-4-pyridinyl]methyl]amino]acetate;hydron;manganese(2+)?
The InChIKey is QDQFSBKXQQZVTB-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H32N4O14P2.Mn/c1-13-21(31)17(15(5-23-13)11-39-41(33,34)35)7-25(9-19(27)28)3-4-26(10-20(29)30)8-18-16(12-40-42(36,37)38)6-24-14(2)22(18)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 2-[2-[carboxylatomethyl-[[3-hydroxy-2-methyl-5-(phosphonatooxymethyl)-4-pyridinyl]methyl]amino]ethyl-[[3-hydroxy-2-methyl-5-(phosphonatooxymethyl)-4-pyridinyl]methyl]amino]acetate;hydron;manganese(2+)?
2-[2-[carboxylatomethyl-[[3-hydroxy-2-methyl-5-(phosphonatooxymethyl)-4-pyridinyl]methyl]amino]ethyl-[[3-hydroxy-2-methyl-5-(phosphonatooxymethyl)-4-pyridinyl]methyl]amino]acetate;hydron;manganese(2+) has a molecular weight of 691.38 g/mol, XLogP of -4.55, 17 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[carboxylatomethyl-[[3-hydroxy-2-methyl-5-(phosphonatooxymethyl)-4-pyridinyl]methyl]amino]ethyl-[[3-hydroxy-2-methyl-5-(phosphonatooxymethyl)-4-pyridinyl]methyl]amino]acetate;hydron;manganese(2+) is sourced from PubChem (CID 146019527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).