2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[5-(4-methylphenyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]ethylphosphonic acid

C17H21N2O8P — CID 57394895

IUPAC2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[5-(4-methylphenyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]ethylphosphonic acid
SMILESCc1ccc(-c2cn([C@@H]3O[C@H](CCP(=O)(O)O)[C@@H](O)[C@H]3O)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C17H21N2O8P/c1-9-2-4-10(5-3-9)11-8-19(17(23)18-15(11)22)16-14(21)13(20)12(27-16)6-7-28(24,25)26/h2-5,8,12-14,16,20-21H,6-7H2,1H3,(H,18,22,23)(H2,24,25,26)/t12-,13-,14-,16-/m1/s1
InChIKeyXPWLJVZHVNTSLI-IXYNUQLISA-N
MW412.34 g/mol
LogP-0.30
Rot. Bonds5

About 2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[5-(4-methylphenyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]ethylphosphonic acid

2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[5-(4-methylphenyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]ethylphosphonic acid (PubChem CID 57394895) has the molecular formula C17H21N2O8P and a molecular weight of 412.34 g/mol. Its IUPAC name is 2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[5-(4-methylphenyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]ethylphosphonic acid.

Molecular Properties

Compound Name2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[5-(4-methylphenyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]ethylphosphonic acid
PubChem CID57394895
Molecular FormulaC17H21N2O8P
Molecular Weight412.34 g/mol
Exact Mass412.10
IUPAC Name2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[5-(4-methylphenyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]ethylphosphonic acid
SMILESCc1ccc(-c2cn([C@@H]3O[C@H](CCP(=O)(O)O)[C@@H](O)[C@H]3O)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C17H21N2O8P/c1-9-2-4-10(5-3-9)11-8-19(17(23)18-15(11)22)16-14(21)13(20)12(27-16)6-7-28(24,25)26/h2-5,8,12-14,16,20-21H,6-7H2,1H3,(H,18,22,23)(H2,24,25,26)/t12-,13-,14-,16-/m1/s1
InChIKeyXPWLJVZHVNTSLI-IXYNUQLISA-N
XLogP-0.30
TPSA162.08 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.34
LogP ≤ 5-0.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[5-(4-methylphenyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]ethylphosphonic acid?
The IUPAC name of 2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[5-(4-methylphenyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]ethylphosphonic acid (CID 57394895) is 2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[5-(4-methylphenyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]ethylphosphonic acid.
What is the SMILES notation for 2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[5-(4-methylphenyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]ethylphosphonic acid?
The canonical SMILES for 2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[5-(4-methylphenyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]ethylphosphonic acid is Cc1ccc(-c2cn([C@@H]3O[C@H](CCP(=O)(O)O)[C@@H](O)[C@H]3O)c(=O)[nH]c2=O)cc1.
What is the InChIKey of 2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[5-(4-methylphenyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]ethylphosphonic acid?
The InChIKey is XPWLJVZHVNTSLI-IXYNUQLISA-N. The full InChI is InChI=1S/C17H21N2O8P/c1-9-2-4-10(5-3-9)11-8-19(17(23)18-15(11)22)16-14(21)13(20)12(27-16)6-7-28(24,25)26/h2-5,8,12-14,16,20-21H,6-7H2,1H3,(H,18,22,23)(H2,24,25,26)/t12-,13-,14-,16-/m1/s1.
What are the key properties of 2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[5-(4-methylphenyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]ethylphosphonic acid?
2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[5-(4-methylphenyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]ethylphosphonic acid has a molecular weight of 412.34 g/mol, XLogP of -0.30, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[5-(4-methylphenyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]ethylphosphonic acid is sourced from PubChem (CID 57394895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).