[(2S,4S,5R)-2,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] pyren-1-yl hydrogen phosphate

C21H19O8P — CID 90917229

IUPAC[(2S,4S,5R)-2,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] pyren-1-yl hydrogen phosphate
SMILESO=P(O)(Oc1ccc2ccc3cccc4ccc1c2c34)O[C@]1(O)C[C@H](O)[C@@H](CO)O1
InChIInChI=1S/C21H19O8P/c22-11-18-16(23)10-21(24,27-18)29-30(25,26)28-17-9-7-14-5-4-12-2-1-3-13-6-8-15(17)20(14)19(12)13/h1-9,16,18,22-24H,10-11H2,(H,25,26)/t16-,18+,21-/m0/s1
InChIKeyLQVVXSPWECIZKE-CDXJDZJCSA-N
MW430.35 g/mol
LogP2.87
Rot. Bonds5

About [(2S,4S,5R)-2,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] pyren-1-yl hydrogen phosphate

[(2S,4S,5R)-2,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] pyren-1-yl hydrogen phosphate (PubChem CID 90917229) has the molecular formula C21H19O8P and a molecular weight of 430.35 g/mol. Its IUPAC name is [(2S,4S,5R)-2,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] pyren-1-yl hydrogen phosphate.

Molecular Properties

Compound Name[(2S,4S,5R)-2,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] pyren-1-yl hydrogen phosphate
PubChem CID90917229
Molecular FormulaC21H19O8P
Molecular Weight430.35 g/mol
Exact Mass430.08
IUPAC Name[(2S,4S,5R)-2,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] pyren-1-yl hydrogen phosphate
SMILESO=P(O)(Oc1ccc2ccc3cccc4ccc1c2c34)O[C@]1(O)C[C@H](O)[C@@H](CO)O1
InChIInChI=1S/C21H19O8P/c22-11-18-16(23)10-21(24,27-18)29-30(25,26)28-17-9-7-14-5-4-12-2-1-3-13-6-8-15(17)20(14)19(12)13/h1-9,16,18,22-24H,10-11H2,(H,25,26)/t16-,18+,21-/m0/s1
InChIKeyLQVVXSPWECIZKE-CDXJDZJCSA-N
XLogP2.87
TPSA125.68 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.35
LogP ≤ 52.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,4S,5R)-2,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] pyren-1-yl hydrogen phosphate?
The IUPAC name of [(2S,4S,5R)-2,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] pyren-1-yl hydrogen phosphate (CID 90917229) is [(2S,4S,5R)-2,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] pyren-1-yl hydrogen phosphate.
What is the SMILES notation for [(2S,4S,5R)-2,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] pyren-1-yl hydrogen phosphate?
The canonical SMILES for [(2S,4S,5R)-2,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] pyren-1-yl hydrogen phosphate is O=P(O)(Oc1ccc2ccc3cccc4ccc1c2c34)O[C@]1(O)C[C@H](O)[C@@H](CO)O1.
What is the InChIKey of [(2S,4S,5R)-2,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] pyren-1-yl hydrogen phosphate?
The InChIKey is LQVVXSPWECIZKE-CDXJDZJCSA-N. The full InChI is InChI=1S/C21H19O8P/c22-11-18-16(23)10-21(24,27-18)29-30(25,26)28-17-9-7-14-5-4-12-2-1-3-13-6-8-15(17)20(14)19(12)13/h1-9,16,18,22-24H,10-11H2,(H,25,26)/t16-,18+,21-/m0/s1.
What are the key properties of [(2S,4S,5R)-2,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] pyren-1-yl hydrogen phosphate?
[(2S,4S,5R)-2,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] pyren-1-yl hydrogen phosphate has a molecular weight of 430.35 g/mol, XLogP of 2.87, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S,5R)-2,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] pyren-1-yl hydrogen phosphate is sourced from PubChem (CID 90917229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).