1-[4-hydroxy-5-[(5-hydroxy-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione

C13H19N2O9P — CID 71320817

IUPAC1-[4-hydroxy-5-[(5-hydroxy-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn(C2CC(O)C(COP3(=O)OCC(O)CO3)O2)c(=O)[nH]c1=O
InChIInChI=1S/C13H19N2O9P/c1-7-3-15(13(19)14-12(7)18)11-2-9(17)10(24-11)6-23-25(20)21-4-8(16)5-22-25/h3,8-11,16-17H,2,4-6H2,1H3,(H,14,18,19)
InChIKeyCFEJVEIPFIVHSX-UHFFFAOYSA-N
MW378.27 g/mol
LogP-0.97
Rot. Bonds4

About 1-[4-hydroxy-5-[(5-hydroxy-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[4-hydroxy-5-[(5-hydroxy-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 71320817) has the molecular formula C13H19N2O9P and a molecular weight of 378.27 g/mol. Its IUPAC name is 1-[4-hydroxy-5-[(5-hydroxy-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[4-hydroxy-5-[(5-hydroxy-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
PubChem CID71320817
Molecular FormulaC13H19N2O9P
Molecular Weight378.27 g/mol
Exact Mass378.08
IUPAC Name1-[4-hydroxy-5-[(5-hydroxy-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn(C2CC(O)C(COP3(=O)OCC(O)CO3)O2)c(=O)[nH]c1=O
InChIInChI=1S/C13H19N2O9P/c1-7-3-15(13(19)14-12(7)18)11-2-9(17)10(24-11)6-23-25(20)21-4-8(16)5-22-25/h3,8-11,16-17H,2,4-6H2,1H3,(H,14,18,19)
InChIKeyCFEJVEIPFIVHSX-UHFFFAOYSA-N
XLogP-0.97
TPSA149.31 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.27
LogP ≤ 5-0.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-[4-hydroxy-5-[(5-hydroxy-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione with MolForge

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Related Compounds

1-[(2S,4R,5S)-4-hydroxy-5-(methoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 90702057
1-[(4S,5R)-4-hydroxy-5-(methoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 68952088
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]-5-methyl(1,3-15N2)pyrimidine-2,4-dione
CID 118855773
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;methane
CID 174884873
1-[(2R,4S,5R)-4-hydroxy-5-[[(2R,3S,5R)-2-[[(2R,3S,5R)-2-[[(2R,3S,5R)-2-[[(2R,3S,5R)-2-[[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 100978051
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;mercury
CID 174898498
[(2R,3R,5R)-3-hydroxy-5-(5-(113C)methyl-2,4-dioxo(2,4,5,6-13C4)pyrimidin-1-yl)(2,3,4,5-13C4)oxolan-2-yl](113C)methyl dihydrogen phosphate
CID 169494068
[(2R,3R,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 20711568
[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 14188749
[(2S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 133126478
bis[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] hydrogen phosphate
CID 3035025
CID 18531019
CID 18531019

Frequently Asked Questions

What is the IUPAC name of 1-[4-hydroxy-5-[(5-hydroxy-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[4-hydroxy-5-[(5-hydroxy-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 71320817) is 1-[4-hydroxy-5-[(5-hydroxy-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[4-hydroxy-5-[(5-hydroxy-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[4-hydroxy-5-[(5-hydroxy-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione is Cc1cn(C2CC(O)C(COP3(=O)OCC(O)CO3)O2)c(=O)[nH]c1=O.
What is the InChIKey of 1-[4-hydroxy-5-[(5-hydroxy-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is CFEJVEIPFIVHSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N2O9P/c1-7-3-15(13(19)14-12(7)18)11-2-9(17)10(24-11)6-23-25(20)21-4-8(16)5-22-25/h3,8-11,16-17H,2,4-6H2,1H3,(H,14,18,19).
What are the key properties of 1-[4-hydroxy-5-[(5-hydroxy-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
1-[4-hydroxy-5-[(5-hydroxy-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 378.27 g/mol, XLogP of -0.97, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-hydroxy-5-[(5-hydroxy-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 71320817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).