2-[2-[carboxymethyl-[[3-hydroxy-2-methyl-6-(phosphonooxymethyl)-4-pyridinyl]methyl]amino]ethyl-[[3-hydroxy-2-methyl-6-(phosphonooxymethyl)-4-pyridinyl]methyl]amino]acetic acid

C22H32N4O14P2 — CID 51371313

IUPAC2-[2-[carboxymethyl-[[3-hydroxy-2-methyl-6-(phosphonooxymethyl)-4-pyridinyl]methyl]amino]ethyl-[[3-hydroxy-2-methyl-6-(phosphonooxymethyl)-4-pyridinyl]methyl]amino]acetic acid
SMILESCc1nc(COP(=O)(O)O)cc(CN(CCN(CC(=O)O)Cc2cc(COP(=O)(O)O)nc(C)c2O)CC(=O)O)c1O
InChIInChI=1S/C22H32N4O14P2/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)
InChIKeyZKCUQUAJNFHDFR-UHFFFAOYSA-N
MW638.46 g/mol
LogP0.20
Rot. Bonds17

About 2-[2-[carboxymethyl-[[3-hydroxy-2-methyl-6-(phosphonooxymethyl)-4-pyridinyl]methyl]amino]ethyl-[[3-hydroxy-2-methyl-6-(phosphonooxymethyl)-4-pyridinyl]methyl]amino]acetic acid

2-[2-[carboxymethyl-[[3-hydroxy-2-methyl-6-(phosphonooxymethyl)-4-pyridinyl]methyl]amino]ethyl-[[3-hydroxy-2-methyl-6-(phosphonooxymethyl)-4-pyridinyl]methyl]amino]acetic acid (PubChem CID 51371313) has the molecular formula C22H32N4O14P2 and a molecular weight of 638.46 g/mol. Its IUPAC name is 2-[2-[carboxymethyl-[[3-hydroxy-2-methyl-6-(phosphonooxymethyl)-4-pyridinyl]methyl]amino]ethyl-[[3-hydroxy-2-methyl-6-(phosphonooxymethyl)-4-pyridinyl]methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-[carboxymethyl-[[3-hydroxy-2-methyl-6-(phosphonooxymethyl)-4-pyridinyl]methyl]amino]ethyl-[[3-hydroxy-2-methyl-6-(phosphonooxymethyl)-4-pyridinyl]methyl]amino]acetic acid
PubChem CID51371313
Molecular FormulaC22H32N4O14P2
Molecular Weight638.46 g/mol
Exact Mass638.14
IUPAC Name2-[2-[carboxymethyl-[[3-hydroxy-2-methyl-6-(phosphonooxymethyl)-4-pyridinyl]methyl]amino]ethyl-[[3-hydroxy-2-methyl-6-(phosphonooxymethyl)-4-pyridinyl]methyl]amino]acetic acid
SMILESCc1nc(COP(=O)(O)O)cc(CN(CCN(CC(=O)O)Cc2cc(COP(=O)(O)O)nc(C)c2O)CC(=O)O)c1O
InChIInChI=1S/C22H32N4O14P2/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)
InChIKeyZKCUQUAJNFHDFR-UHFFFAOYSA-N
XLogP0.20
TPSA280.84 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500638.46
LogP ≤ 50.20
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[carboxymethyl-[[3-hydroxy-2-methyl-6-(phosphonooxymethyl)-4-pyridinyl]methyl]amino]ethyl-[[3-hydroxy-2-methyl-6-(phosphonooxymethyl)-4-pyridinyl]methyl]amino]acetic acid?
The IUPAC name of 2-[2-[carboxymethyl-[[3-hydroxy-2-methyl-6-(phosphonooxymethyl)-4-pyridinyl]methyl]amino]ethyl-[[3-hydroxy-2-methyl-6-(phosphonooxymethyl)-4-pyridinyl]methyl]amino]acetic acid (CID 51371313) is 2-[2-[carboxymethyl-[[3-hydroxy-2-methyl-6-(phosphonooxymethyl)-4-pyridinyl]methyl]amino]ethyl-[[3-hydroxy-2-methyl-6-(phosphonooxymethyl)-4-pyridinyl]methyl]amino]acetic acid.
What is the SMILES notation for 2-[2-[carboxymethyl-[[3-hydroxy-2-methyl-6-(phosphonooxymethyl)-4-pyridinyl]methyl]amino]ethyl-[[3-hydroxy-2-methyl-6-(phosphonooxymethyl)-4-pyridinyl]methyl]amino]acetic acid?
The canonical SMILES for 2-[2-[carboxymethyl-[[3-hydroxy-2-methyl-6-(phosphonooxymethyl)-4-pyridinyl]methyl]amino]ethyl-[[3-hydroxy-2-methyl-6-(phosphonooxymethyl)-4-pyridinyl]methyl]amino]acetic acid is Cc1nc(COP(=O)(O)O)cc(CN(CCN(CC(=O)O)Cc2cc(COP(=O)(O)O)nc(C)c2O)CC(=O)O)c1O.
What is the InChIKey of 2-[2-[carboxymethyl-[[3-hydroxy-2-methyl-6-(phosphonooxymethyl)-4-pyridinyl]methyl]amino]ethyl-[[3-hydroxy-2-methyl-6-(phosphonooxymethyl)-4-pyridinyl]methyl]amino]acetic acid?
The InChIKey is ZKCUQUAJNFHDFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O14P2/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).
What are the key properties of 2-[2-[carboxymethyl-[[3-hydroxy-2-methyl-6-(phosphonooxymethyl)-4-pyridinyl]methyl]amino]ethyl-[[3-hydroxy-2-methyl-6-(phosphonooxymethyl)-4-pyridinyl]methyl]amino]acetic acid?
2-[2-[carboxymethyl-[[3-hydroxy-2-methyl-6-(phosphonooxymethyl)-4-pyridinyl]methyl]amino]ethyl-[[3-hydroxy-2-methyl-6-(phosphonooxymethyl)-4-pyridinyl]methyl]amino]acetic acid has a molecular weight of 638.46 g/mol, XLogP of 0.20, 17 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[carboxymethyl-[[3-hydroxy-2-methyl-6-(phosphonooxymethyl)-4-pyridinyl]methyl]amino]ethyl-[[3-hydroxy-2-methyl-6-(phosphonooxymethyl)-4-pyridinyl]methyl]amino]acetic acid is sourced from PubChem (CID 51371313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).