2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylimino]-5-phosphonopent-3-enoic acid

C13H18N2O10P2 — CID 4633682

IUPAC2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylimino]-5-phosphonopent-3-enoic acid
SMILESCc1ncc(COP(=O)(O)O)c(C/N=C(\C=CCP(=O)(O)O)C(=O)O)c1O
InChIInChI=1S/C13H18N2O10P2/c1-8-12(16)10(9(5-14-8)7-25-27(22,23)24)6-15-11(13(17)18)3-2-4-26(19,20)21/h2-3,5,16H,4,6-7H2,1H3,(H,17,18)(H2,19,20,21)(H2,22,23,24)/b3-2?,15-11+
InChIKeyVKWJKURKEYQKKW-MIVHIYAKSA-N
MW424.24 g/mol
LogP0.46
Rot. Bonds9

About 2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylimino]-5-phosphonopent-3-enoic acid

2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylimino]-5-phosphonopent-3-enoic acid (PubChem CID 4633682) has the molecular formula C13H18N2O10P2 and a molecular weight of 424.24 g/mol. Its IUPAC name is 2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylimino]-5-phosphonopent-3-enoic acid.

Molecular Properties

Compound Name2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylimino]-5-phosphonopent-3-enoic acid
PubChem CID4633682
Molecular FormulaC13H18N2O10P2
Molecular Weight424.24 g/mol
Exact Mass424.04
IUPAC Name2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylimino]-5-phosphonopent-3-enoic acid
SMILESCc1ncc(COP(=O)(O)O)c(C/N=C(\C=CCP(=O)(O)O)C(=O)O)c1O
InChIInChI=1S/C13H18N2O10P2/c1-8-12(16)10(9(5-14-8)7-25-27(22,23)24)6-15-11(13(17)18)3-2-4-26(19,20)21/h2-3,5,16H,4,6-7H2,1H3,(H,17,18)(H2,19,20,21)(H2,22,23,24)/b3-2?,15-11+
InChIKeyVKWJKURKEYQKKW-MIVHIYAKSA-N
XLogP0.46
TPSA207.07 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.24
LogP ≤ 50.46
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylimino]-5-phosphonopent-3-enoic acid?
The IUPAC name of 2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylimino]-5-phosphonopent-3-enoic acid (CID 4633682) is 2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylimino]-5-phosphonopent-3-enoic acid.
What is the SMILES notation for 2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylimino]-5-phosphonopent-3-enoic acid?
The canonical SMILES for 2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylimino]-5-phosphonopent-3-enoic acid is Cc1ncc(COP(=O)(O)O)c(C/N=C(\C=CCP(=O)(O)O)C(=O)O)c1O.
What is the InChIKey of 2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylimino]-5-phosphonopent-3-enoic acid?
The InChIKey is VKWJKURKEYQKKW-MIVHIYAKSA-N. The full InChI is InChI=1S/C13H18N2O10P2/c1-8-12(16)10(9(5-14-8)7-25-27(22,23)24)6-15-11(13(17)18)3-2-4-26(19,20)21/h2-3,5,16H,4,6-7H2,1H3,(H,17,18)(H2,19,20,21)(H2,22,23,24)/b3-2?,15-11+.
What are the key properties of 2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylimino]-5-phosphonopent-3-enoic acid?
2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylimino]-5-phosphonopent-3-enoic acid has a molecular weight of 424.24 g/mol, XLogP of 0.46, 9 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylimino]-5-phosphonopent-3-enoic acid is sourced from PubChem (CID 4633682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).