disodium;[(2R,3S,5R)-5-[5-(4-fluorophenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl phosphate

C15H14FN2Na2O8P — CID 53363728

IUPACdisodium;[(2R,3S,5R)-5-[5-(4-fluorophenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl phosphate
SMILESO=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)cc1-c1ccc(F)cc1.[Na+].[Na+]
InChIInChI=1S/C15H16FN2O8P.2Na/c16-9-3-1-8(2-4-9)10-6-18(15(21)17-14(10)20)13-5-11(19)12(26-13)7-25-27(22,23)24;;/h1-4,6,11-13,19H,5,7H2,(H,17,20,21)(H2,22,23,24);;/q;2*+1/p-2/t11-,12+,13+;;/m0../s1
InChIKeyXDPYGERNSVHPSS-QDDWCWDGSA-L
MW446.24 g/mol
LogP-7.16
Rot. Bonds5

About disodium;[(2R,3S,5R)-5-[5-(4-fluorophenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl phosphate

disodium;[(2R,3S,5R)-5-[5-(4-fluorophenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl phosphate (PubChem CID 53363728) has the molecular formula C15H14FN2Na2O8P and a molecular weight of 446.24 g/mol. Its IUPAC name is disodium;[(2R,3S,5R)-5-[5-(4-fluorophenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl phosphate.

Molecular Properties

Compound Namedisodium;[(2R,3S,5R)-5-[5-(4-fluorophenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl phosphate
PubChem CID53363728
Molecular FormulaC15H14FN2Na2O8P
Molecular Weight446.24 g/mol
Exact Mass446.03
IUPAC Namedisodium;[(2R,3S,5R)-5-[5-(4-fluorophenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl phosphate
SMILESO=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)cc1-c1ccc(F)cc1.[Na+].[Na+]
InChIInChI=1S/C15H16FN2O8P.2Na/c16-9-3-1-8(2-4-9)10-6-18(15(21)17-14(10)20)13-5-11(19)12(26-13)7-25-27(22,23)24;;/h1-4,6,11-13,19H,5,7H2,(H,17,20,21)(H2,22,23,24);;/q;2*+1/p-2/t11-,12+,13+;;/m0../s1
InChIKeyXDPYGERNSVHPSS-QDDWCWDGSA-L
XLogP-7.16
TPSA156.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.24
LogP ≤ 5-7.16
H-Bond Donors ≤ 52
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 disodium;[(2R,3S,5R)-5-[5-(4-fluorophenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl phosphate?
The IUPAC name of disodium;[(2R,3S,5R)-5-[5-(4-fluorophenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl phosphate (CID 53363728) is disodium;[(2R,3S,5R)-5-[5-(4-fluorophenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl phosphate.
What is the SMILES notation for disodium;[(2R,3S,5R)-5-[5-(4-fluorophenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl phosphate?
The canonical SMILES for disodium;[(2R,3S,5R)-5-[5-(4-fluorophenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl phosphate is O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)cc1-c1ccc(F)cc1.[Na+].[Na+].
What is the InChIKey of disodium;[(2R,3S,5R)-5-[5-(4-fluorophenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl phosphate?
The InChIKey is XDPYGERNSVHPSS-QDDWCWDGSA-L. The full InChI is InChI=1S/C15H16FN2O8P.2Na/c16-9-3-1-8(2-4-9)10-6-18(15(21)17-14(10)20)13-5-11(19)12(26-13)7-25-27(22,23)24;;/h1-4,6,11-13,19H,5,7H2,(H,17,20,21)(H2,22,23,24);;/q;2*+1/p-2/t11-,12+,13+;;/m0../s1.
What are the key properties of disodium;[(2R,3S,5R)-5-[5-(4-fluorophenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl phosphate?
disodium;[(2R,3S,5R)-5-[5-(4-fluorophenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl phosphate has a molecular weight of 446.24 g/mol, XLogP of -7.16, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;[(2R,3S,5R)-5-[5-(4-fluorophenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl phosphate is sourced from PubChem (CID 53363728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).