[1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9-oxo-10H-anthracen-2-yl]phosphonic acid

C19H19O8P — CID 175540307

IUPAC[1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9-oxo-10H-anthracen-2-yl]phosphonic acid
SMILESO=C1c2ccccc2Cc2ccc(P(=O)(O)O)c(C3O[C@H](CO)[C@@H](O)[C@H]3O)c21
InChIInChI=1S/C19H19O8P/c20-8-12-17(22)18(23)19(27-12)15-13(28(24,25)26)6-5-10-7-9-3-1-2-4-11(9)16(21)14(10)15/h1-6,12,17-20,22-23H,7-8H2,(H2,24,25,26)/t12-,17-,18-,19?/m1/s1
InChIKeyLJDFKHYYBNFELM-NBCYARMLSA-N
MW406.33 g/mol
LogP-0.22
Rot. Bonds3

About [1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9-oxo-10H-anthracen-2-yl]phosphonic acid

[1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9-oxo-10H-anthracen-2-yl]phosphonic acid (PubChem CID 175540307) has the molecular formula C19H19O8P and a molecular weight of 406.33 g/mol. Its IUPAC name is [1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9-oxo-10H-anthracen-2-yl]phosphonic acid.

Molecular Properties

Compound Name[1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9-oxo-10H-anthracen-2-yl]phosphonic acid
PubChem CID175540307
Molecular FormulaC19H19O8P
Molecular Weight406.33 g/mol
Exact Mass406.08
IUPAC Name[1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9-oxo-10H-anthracen-2-yl]phosphonic acid
SMILESO=C1c2ccccc2Cc2ccc(P(=O)(O)O)c(C3O[C@H](CO)[C@@H](O)[C@H]3O)c21
InChIInChI=1S/C19H19O8P/c20-8-12-17(22)18(23)19(27-12)15-13(28(24,25)26)6-5-10-7-9-3-1-2-4-11(9)16(21)14(10)15/h1-6,12,17-20,22-23H,7-8H2,(H2,24,25,26)/t12-,17-,18-,19?/m1/s1
InChIKeyLJDFKHYYBNFELM-NBCYARMLSA-N
XLogP-0.22
TPSA144.52 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.33
LogP ≤ 5-0.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9-oxo-10H-anthracen-2-yl]phosphonic acid?
The IUPAC name of [1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9-oxo-10H-anthracen-2-yl]phosphonic acid (CID 175540307) is [1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9-oxo-10H-anthracen-2-yl]phosphonic acid.
What is the SMILES notation for [1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9-oxo-10H-anthracen-2-yl]phosphonic acid?
The canonical SMILES for [1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9-oxo-10H-anthracen-2-yl]phosphonic acid is O=C1c2ccccc2Cc2ccc(P(=O)(O)O)c(C3O[C@H](CO)[C@@H](O)[C@H]3O)c21.
What is the InChIKey of [1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9-oxo-10H-anthracen-2-yl]phosphonic acid?
The InChIKey is LJDFKHYYBNFELM-NBCYARMLSA-N. The full InChI is InChI=1S/C19H19O8P/c20-8-12-17(22)18(23)19(27-12)15-13(28(24,25)26)6-5-10-7-9-3-1-2-4-11(9)16(21)14(10)15/h1-6,12,17-20,22-23H,7-8H2,(H2,24,25,26)/t12-,17-,18-,19?/m1/s1.
What are the key properties of [1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9-oxo-10H-anthracen-2-yl]phosphonic acid?
[1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9-oxo-10H-anthracen-2-yl]phosphonic acid has a molecular weight of 406.33 g/mol, XLogP of -0.22, 3 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9-oxo-10H-anthracen-2-yl]phosphonic acid is sourced from PubChem (CID 175540307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).