1-[(2R,3R,4S,5R)-4-[(4-chlorophenoxy)-hydroxyphosphoryl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-olate

C15H15ClN2O9P- — CID 102111327

IUPAC1-[(2R,3R,4S,5R)-4-[(4-chlorophenoxy)-hydroxyphosphoryl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-olate
SMILESO=c1nc([O-])ccn1[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)Oc2ccc(Cl)cc2)[C@H]1O
InChIInChI=1S/C15H16ClN2O9P/c16-8-1-3-9(4-2-8)26-28(23,24)27-13-10(7-19)25-14(12(13)21)18-6-5-11(20)17-15(18)22/h1-6,10,12-14,19,21H,7H2,(H,23,24)(H,17,20,22)/p-1/t10-,12-,13-,14-/m1/s1
InChIKeyPWSLTMBKSAOBLG-FMKGYKFTSA-M
MW433.72 g/mol
LogP-0.21
Rot. Bonds6

About 1-[(2R,3R,4S,5R)-4-[(4-chlorophenoxy)-hydroxyphosphoryl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-olate

1-[(2R,3R,4S,5R)-4-[(4-chlorophenoxy)-hydroxyphosphoryl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-olate (PubChem CID 102111327) has the molecular formula C15H15ClN2O9P- and a molecular weight of 433.72 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5R)-4-[(4-chlorophenoxy)-hydroxyphosphoryl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-olate.

Molecular Properties

Compound Name1-[(2R,3R,4S,5R)-4-[(4-chlorophenoxy)-hydroxyphosphoryl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-olate
PubChem CID102111327
Molecular FormulaC15H15ClN2O9P-
Molecular Weight433.72 g/mol
Exact Mass433.02
IUPAC Name1-[(2R,3R,4S,5R)-4-[(4-chlorophenoxy)-hydroxyphosphoryl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-olate
SMILESO=c1nc([O-])ccn1[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)Oc2ccc(Cl)cc2)[C@H]1O
InChIInChI=1S/C15H16ClN2O9P/c16-8-1-3-9(4-2-8)26-28(23,24)27-13-10(7-19)25-14(12(13)21)18-6-5-11(20)17-15(18)22/h1-6,10,12-14,19,21H,7H2,(H,23,24)(H,17,20,22)/p-1/t10-,12-,13-,14-/m1/s1
InChIKeyPWSLTMBKSAOBLG-FMKGYKFTSA-M
XLogP-0.21
TPSA163.40 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.72
LogP ≤ 5-0.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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-[(2R,3R,4S,5R)-4-[(4-chlorophenoxy)-hydroxyphosphoryl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-olate?
The IUPAC name of 1-[(2R,3R,4S,5R)-4-[(4-chlorophenoxy)-hydroxyphosphoryl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-olate (CID 102111327) is 1-[(2R,3R,4S,5R)-4-[(4-chlorophenoxy)-hydroxyphosphoryl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-olate.
What is the SMILES notation for 1-[(2R,3R,4S,5R)-4-[(4-chlorophenoxy)-hydroxyphosphoryl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-olate?
The canonical SMILES for 1-[(2R,3R,4S,5R)-4-[(4-chlorophenoxy)-hydroxyphosphoryl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-olate is O=c1nc([O-])ccn1[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)Oc2ccc(Cl)cc2)[C@H]1O.
What is the InChIKey of 1-[(2R,3R,4S,5R)-4-[(4-chlorophenoxy)-hydroxyphosphoryl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-olate?
The InChIKey is PWSLTMBKSAOBLG-FMKGYKFTSA-M. The full InChI is InChI=1S/C15H16ClN2O9P/c16-8-1-3-9(4-2-8)26-28(23,24)27-13-10(7-19)25-14(12(13)21)18-6-5-11(20)17-15(18)22/h1-6,10,12-14,19,21H,7H2,(H,23,24)(H,17,20,22)/p-1/t10-,12-,13-,14-/m1/s1.
What are the key properties of 1-[(2R,3R,4S,5R)-4-[(4-chlorophenoxy)-hydroxyphosphoryl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-olate?
1-[(2R,3R,4S,5R)-4-[(4-chlorophenoxy)-hydroxyphosphoryl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-olate has a molecular weight of 433.72 g/mol, XLogP of -0.21, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4S,5R)-4-[(4-chlorophenoxy)-hydroxyphosphoryl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-olate is sourced from PubChem (CID 102111327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).