[(2R,3R,5R)-3,4-dihydroxy-5-[3-[2-(2-methylphenyl)ethyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate

C18H23N2O9P — CID 140855146

IUPAC[(2R,3R,5R)-3,4-dihydroxy-5-[3-[2-(2-methylphenyl)ethyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate
SMILESCC1=CC=CC=C1CCN2C(=O)C=CN(C2=O)[C@H]3C([C@H]([C@H](O3)COP(=O)(O)O)O)O
InChIInChI=1S/C18H23N2O9P/c1-11-4-2-3-5-12(11)6-8-19-14(21)7-9-20(18(19)24)17-16(23)15(22)13(29-17)10-28-30(25,26)27/h2-5,7,9,13,15-17,22-23H,6,8,10H2,1H3,(H2,25,26,27)/t13-,15+,16?,17-/m1/s1
InChIKeyBGUIQGHSHUWAPE-NMBWSBHNSA-N
MW442.40 g/mol
LogP-1.40
Rot. Bonds7

About [(2R,3R,5R)-3,4-dihydroxy-5-[3-[2-(2-methylphenyl)ethyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate

[(2R,3R,5R)-3,4-dihydroxy-5-[3-[2-(2-methylphenyl)ethyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 140855146) has the molecular formula C18H23N2O9P and a molecular weight of 442.40 g/mol. Its IUPAC name is [(2R,3R,5R)-3,4-dihydroxy-5-[3-[2-(2-methylphenyl)ethyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3R,5R)-3,4-dihydroxy-5-[3-[2-(2-methylphenyl)ethyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate
PubChem CID140855146
Molecular FormulaC18H23N2O9P
Molecular Weight442.40 g/mol
Exact Mass442.11
IUPAC Name[(2R,3R,5R)-3,4-dihydroxy-5-[3-[2-(2-methylphenyl)ethyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate
SMILESCC1=CC=CC=C1CCN2C(=O)C=CN(C2=O)[C@H]3C([C@H]([C@H](O3)COP(=O)(O)O)O)O
InChIInChI=1S/C18H23N2O9P/c1-11-4-2-3-5-12(11)6-8-19-14(21)7-9-20(18(19)24)17-16(23)15(22)13(29-17)10-28-30(25,26)27/h2-5,7,9,13,15-17,22-23H,6,8,10H2,1H3,(H2,25,26,27)/t13-,15+,16?,17-/m1/s1
InChIKeyBGUIQGHSHUWAPE-NMBWSBHNSA-N
XLogP-1.40
TPSA157.00 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity726

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.40
LogP ≤ 5-1.40
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 [(2R,3R,5R)-3,4-dihydroxy-5-[3-[2-(2-methylphenyl)ethyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(2R,3R,5R)-3,4-dihydroxy-5-[3-[2-(2-methylphenyl)ethyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate (CID 140855146) is [(2R,3R,5R)-3,4-dihydroxy-5-[3-[2-(2-methylphenyl)ethyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2R,3R,5R)-3,4-dihydroxy-5-[3-[2-(2-methylphenyl)ethyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(2R,3R,5R)-3,4-dihydroxy-5-[3-[2-(2-methylphenyl)ethyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate is CC1=CC=CC=C1CCN2C(=O)C=CN(C2=O)[C@H]3C([C@H]([C@H](O3)COP(=O)(O)O)O)O.
What is the InChIKey of [(2R,3R,5R)-3,4-dihydroxy-5-[3-[2-(2-methylphenyl)ethyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is BGUIQGHSHUWAPE-NMBWSBHNSA-N. The full InChI is InChI=1S/C18H23N2O9P/c1-11-4-2-3-5-12(11)6-8-19-14(21)7-9-20(18(19)24)17-16(23)15(22)13(29-17)10-28-30(25,26)27/h2-5,7,9,13,15-17,22-23H,6,8,10H2,1H3,(H2,25,26,27)/t13-,15+,16?,17-/m1/s1.
What are the key properties of [(2R,3R,5R)-3,4-dihydroxy-5-[3-[2-(2-methylphenyl)ethyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate?
[(2R,3R,5R)-3,4-dihydroxy-5-[3-[2-(2-methylphenyl)ethyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 442.40 g/mol, XLogP of -1.40, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,5R)-3,4-dihydroxy-5-[3-[2-(2-methylphenyl)ethyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 140855146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).