5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyrimidine-2,4-diolate

C9H11N2O9P-2 — CID 138397553

IUPAC5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyrimidine-2,4-diolate
SMILESO=P(O)(O)OC[C@H]1O[C@@H](c2cnc([O-])nc2[O-])[C@H](O)[C@@H]1O
InChIInChI=1S/C9H13N2O9P/c12-5-4(2-19-21(16,17)18)20-7(6(5)13)3-1-10-9(15)11-8(3)14/h1,4-7,12-13H,2H2,(H2,16,17,18)(H2,10,11,14,15)/p-2/t4-,5-,6-,7+/m1/s1
InChIKeyMOBMOJGXNHLLIR-GBNDHIKLSA-L
MW322.17 g/mol
LogP-3.11
Rot. Bonds4

About 5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyrimidine-2,4-diolate

5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyrimidine-2,4-diolate (PubChem CID 138397553) has the molecular formula C9H11N2O9P-2 and a molecular weight of 322.17 g/mol. Its IUPAC name is 5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyrimidine-2,4-diolate.

Molecular Properties

Compound Name5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyrimidine-2,4-diolate
PubChem CID138397553
Molecular FormulaC9H11N2O9P-2
Molecular Weight322.17 g/mol
Exact Mass322.02
IUPAC Name5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyrimidine-2,4-diolate
SMILESO=P(O)(O)OC[C@H]1O[C@@H](c2cnc([O-])nc2[O-])[C@H](O)[C@@H]1O
InChIInChI=1S/C9H13N2O9P/c12-5-4(2-19-21(16,17)18)20-7(6(5)13)3-1-10-9(15)11-8(3)14/h1,4-7,12-13H,2H2,(H2,16,17,18)(H2,10,11,14,15)/p-2/t4-,5-,6-,7+/m1/s1
InChIKeyMOBMOJGXNHLLIR-GBNDHIKLSA-L
XLogP-3.11
TPSA188.35 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.17
LogP ≤ 5-3.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyrimidine-2,4-diolate?
The IUPAC name of 5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyrimidine-2,4-diolate (CID 138397553) is 5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyrimidine-2,4-diolate.
What is the SMILES notation for 5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyrimidine-2,4-diolate?
The canonical SMILES for 5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyrimidine-2,4-diolate is O=P(O)(O)OC[C@H]1O[C@@H](c2cnc([O-])nc2[O-])[C@H](O)[C@@H]1O.
What is the InChIKey of 5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyrimidine-2,4-diolate?
The InChIKey is MOBMOJGXNHLLIR-GBNDHIKLSA-L. The full InChI is InChI=1S/C9H13N2O9P/c12-5-4(2-19-21(16,17)18)20-7(6(5)13)3-1-10-9(15)11-8(3)14/h1,4-7,12-13H,2H2,(H2,16,17,18)(H2,10,11,14,15)/p-2/t4-,5-,6-,7+/m1/s1.
What are the key properties of 5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyrimidine-2,4-diolate?
5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyrimidine-2,4-diolate has a molecular weight of 322.17 g/mol, XLogP of -3.11, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyrimidine-2,4-diolate is sourced from PubChem (CID 138397553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).