(3R,4R)-3,4-dihydroxy-5-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]cyclohexa-1,5-diene-1-carboxylic acid

C15H19N2O9P — CID 91936960

IUPAC(3R,4R)-3,4-dihydroxy-5-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]cyclohexa-1,5-diene-1-carboxylic acid
SMILESCc1ncc(COP(=O)(O)O)c(CNC2=CC(C(=O)O)=C[C@@H](O)[C@@H]2O)c1O
InChIInChI=1S/C15H19N2O9P/c1-7-13(19)10(9(4-16-7)6-26-27(23,24)25)5-17-11-2-8(15(21)22)3-12(18)14(11)20/h2-4,12,14,17-20H,5-6H2,1H3,(H,21,22)(H2,23,24,25)/t12-,14-/m1/s1
InChIKeyMJHIJYKPKOSCDY-TZMCWYRMSA-N
MW402.30 g/mol
LogP-0.58
Rot. Bonds7

About (3R,4R)-3,4-dihydroxy-5-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]cyclohexa-1,5-diene-1-carboxylic acid

(3R,4R)-3,4-dihydroxy-5-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]cyclohexa-1,5-diene-1-carboxylic acid (PubChem CID 91936960) has the molecular formula C15H19N2O9P and a molecular weight of 402.30 g/mol. Its IUPAC name is (3R,4R)-3,4-dihydroxy-5-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]cyclohexa-1,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-3,4-dihydroxy-5-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]cyclohexa-1,5-diene-1-carboxylic acid
PubChem CID91936960
Molecular FormulaC15H19N2O9P
Molecular Weight402.30 g/mol
Exact Mass402.08
IUPAC Name(3R,4R)-3,4-dihydroxy-5-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]cyclohexa-1,5-diene-1-carboxylic acid
SMILESCc1ncc(COP(=O)(O)O)c(CNC2=CC(C(=O)O)=C[C@@H](O)[C@@H]2O)c1O
InChIInChI=1S/C15H19N2O9P/c1-7-13(19)10(9(4-16-7)6-26-27(23,24)25)5-17-11-2-8(15(21)22)3-12(18)14(11)20/h2-4,12,14,17-20H,5-6H2,1H3,(H,21,22)(H2,23,24,25)/t12-,14-/m1/s1
InChIKeyMJHIJYKPKOSCDY-TZMCWYRMSA-N
XLogP-0.58
TPSA189.67 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.30
LogP ≤ 5-0.58
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3,4-dihydroxy-5-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]cyclohexa-1,5-diene-1-carboxylic acid?
The IUPAC name of (3R,4R)-3,4-dihydroxy-5-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]cyclohexa-1,5-diene-1-carboxylic acid (CID 91936960) is (3R,4R)-3,4-dihydroxy-5-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]cyclohexa-1,5-diene-1-carboxylic acid.
What is the SMILES notation for (3R,4R)-3,4-dihydroxy-5-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]cyclohexa-1,5-diene-1-carboxylic acid?
The canonical SMILES for (3R,4R)-3,4-dihydroxy-5-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]cyclohexa-1,5-diene-1-carboxylic acid is Cc1ncc(COP(=O)(O)O)c(CNC2=CC(C(=O)O)=C[C@@H](O)[C@@H]2O)c1O.
What is the InChIKey of (3R,4R)-3,4-dihydroxy-5-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]cyclohexa-1,5-diene-1-carboxylic acid?
The InChIKey is MJHIJYKPKOSCDY-TZMCWYRMSA-N. The full InChI is InChI=1S/C15H19N2O9P/c1-7-13(19)10(9(4-16-7)6-26-27(23,24)25)5-17-11-2-8(15(21)22)3-12(18)14(11)20/h2-4,12,14,17-20H,5-6H2,1H3,(H,21,22)(H2,23,24,25)/t12-,14-/m1/s1.
What are the key properties of (3R,4R)-3,4-dihydroxy-5-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]cyclohexa-1,5-diene-1-carboxylic acid?
(3R,4R)-3,4-dihydroxy-5-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]cyclohexa-1,5-diene-1-carboxylic acid has a molecular weight of 402.30 g/mol, XLogP of -0.58, 7 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3,4-dihydroxy-5-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]cyclohexa-1,5-diene-1-carboxylic acid is sourced from PubChem (CID 91936960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).