diphosphono hydrogen phosphate;1-[(2-hydroxy-1-phenylethoxy)methyl]-5-methylpyrimidine-2,4-dione

C14H21N2O14P3 — CID 88616629

IUPACdiphosphono hydrogen phosphate;1-[(2-hydroxy-1-phenylethoxy)methyl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn(COC(CO)c2ccccc2)c(=O)[nH]c1=O.O=P(O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C14H16N2O4.H5O10P3/c1-10-7-16(14(19)15-13(10)18)9-20-12(8-17)11-5-3-2-4-6-11;1-11(2,3)9-13(7,8)10-12(4,5)6/h2-7,12,17H,8-9H2,1H3,(H,15,18,19);(H,7,8)(H2,1,2,3)(H2,4,5,6)
InChIKeyJJEKUCOBHPFWAG-UHFFFAOYSA-N
MW534.24 g/mol
LogP-0.14
Rot. Bonds9

About diphosphono hydrogen phosphate;1-[(2-hydroxy-1-phenylethoxy)methyl]-5-methylpyrimidine-2,4-dione

diphosphono hydrogen phosphate;1-[(2-hydroxy-1-phenylethoxy)methyl]-5-methylpyrimidine-2,4-dione (PubChem CID 88616629) has the molecular formula C14H21N2O14P3 and a molecular weight of 534.24 g/mol. Its IUPAC name is diphosphono hydrogen phosphate;1-[(2-hydroxy-1-phenylethoxy)methyl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Namediphosphono hydrogen phosphate;1-[(2-hydroxy-1-phenylethoxy)methyl]-5-methylpyrimidine-2,4-dione
PubChem CID88616629
Molecular FormulaC14H21N2O14P3
Molecular Weight534.24 g/mol
Exact Mass534.02
IUPAC Namediphosphono hydrogen phosphate;1-[(2-hydroxy-1-phenylethoxy)methyl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn(COC(CO)c2ccccc2)c(=O)[nH]c1=O.O=P(O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C14H16N2O4.H5O10P3/c1-10-7-16(14(19)15-13(10)18)9-20-12(8-17)11-5-3-2-4-6-11;1-11(2,3)9-13(7,8)10-12(4,5)6/h2-7,12,17H,8-9H2,1H3,(H,15,18,19);(H,7,8)(H2,1,2,3)(H2,4,5,6)
InChIKeyJJEKUCOBHPFWAG-UHFFFAOYSA-N
XLogP-0.14
TPSA255.14 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.24
LogP ≤ 5-0.14
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-hydroxy-1-phenylethoxy)methyl]-5-methylpyrimidine-2,4-dione
CID 10423568
N-[(1R,2R)-1,3-dihydroxy-1-phenylpropan-2-yl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide
CID 102461846
2-amino-9-[[(1S)-2-hydroxy-1-phenylethoxy]methyl]-1H-purin-6-one
CID 135407739
2-amino-9-[(2-hydroxy-1-phenylethoxy)methyl]-1H-purin-6-one
CID 135749846
2-amino-9-[[(1R)-2-hydroxy-1-phenylethoxy]methyl]-1H-purin-6-one
CID 135509415
1-[(4-fluoro-1-hydroxy-3-methyl-3-sulfanylbutan-2-yl)oxymethyl]-5-methylpyrimidine-2,4-dione
CID 88616565
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;diphosphono hydrogen phosphate
CID 158688600
[2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]-3-(phosphonomethoxy)propoxy]methylphosphonic acid
CID 23628543
1-(2-hydroxyethoxymethyl)-5-methylpyrimidine-2,4-dione;2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methoxy]ethyl benzoate
CID 158075626
[(Z)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl] 2,2-diphenylacetate
CID 11825312
methyl (2S)-4-(2-aminophenyl)-2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methoxy]butanoate
CID 10569657
1-[(2R,3R)-2,3-dihydroxy-4-(5-methyl-2,4-dioxopyrimidin-1-yl)butyl]-5-methylpyrimidine-2,4-dione
CID 24752409

Frequently Asked Questions

What is the IUPAC name of diphosphono hydrogen phosphate;1-[(2-hydroxy-1-phenylethoxy)methyl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of diphosphono hydrogen phosphate;1-[(2-hydroxy-1-phenylethoxy)methyl]-5-methylpyrimidine-2,4-dione (CID 88616629) is diphosphono hydrogen phosphate;1-[(2-hydroxy-1-phenylethoxy)methyl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for diphosphono hydrogen phosphate;1-[(2-hydroxy-1-phenylethoxy)methyl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for diphosphono hydrogen phosphate;1-[(2-hydroxy-1-phenylethoxy)methyl]-5-methylpyrimidine-2,4-dione is Cc1cn(COC(CO)c2ccccc2)c(=O)[nH]c1=O.O=P(O)(O)OP(=O)(O)OP(=O)(O)O.
What is the InChIKey of diphosphono hydrogen phosphate;1-[(2-hydroxy-1-phenylethoxy)methyl]-5-methylpyrimidine-2,4-dione?
The InChIKey is JJEKUCOBHPFWAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4.H5O10P3/c1-10-7-16(14(19)15-13(10)18)9-20-12(8-17)11-5-3-2-4-6-11;1-11(2,3)9-13(7,8)10-12(4,5)6/h2-7,12,17H,8-9H2,1H3,(H,15,18,19);(H,7,8)(H2,1,2,3)(H2,4,5,6).
What are the key properties of diphosphono hydrogen phosphate;1-[(2-hydroxy-1-phenylethoxy)methyl]-5-methylpyrimidine-2,4-dione?
diphosphono hydrogen phosphate;1-[(2-hydroxy-1-phenylethoxy)methyl]-5-methylpyrimidine-2,4-dione has a molecular weight of 534.24 g/mol, XLogP of -0.14, 9 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for diphosphono hydrogen phosphate;1-[(2-hydroxy-1-phenylethoxy)methyl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 88616629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).