[3-[(2R)-1-hydroxy-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-oxobutan-2-yl]oxy-2,4-dimethylpentan-3-yl]phosphonic acid

C16H27N2O8P — CID 66781120

IUPAC[3-[(2R)-1-hydroxy-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-oxobutan-2-yl]oxy-2,4-dimethylpentan-3-yl]phosphonic acid
SMILESCc1cn(C(=O)C[C@H](CO)OC(C(C)C)(C(C)C)P(=O)(O)O)c(=O)[nH]c1=O
InChIInChI=1S/C16H27N2O8P/c1-9(2)16(10(3)4,27(23,24)25)26-12(8-19)6-13(20)18-7-11(5)14(21)17-15(18)22/h7,9-10,12,19H,6,8H2,1-5H3,(H,17,21,22)(H2,23,24,25)/t12-/m1/s1
InChIKeyKCXMQSRNFBCDII-GFCCVEGCSA-N
MW406.37 g/mol
LogP0.44
Rot. Bonds8

About [3-[(2R)-1-hydroxy-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-oxobutan-2-yl]oxy-2,4-dimethylpentan-3-yl]phosphonic acid

[3-[(2R)-1-hydroxy-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-oxobutan-2-yl]oxy-2,4-dimethylpentan-3-yl]phosphonic acid (PubChem CID 66781120) has the molecular formula C16H27N2O8P and a molecular weight of 406.37 g/mol. Its IUPAC name is [3-[(2R)-1-hydroxy-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-oxobutan-2-yl]oxy-2,4-dimethylpentan-3-yl]phosphonic acid.

Molecular Properties

Compound Name[3-[(2R)-1-hydroxy-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-oxobutan-2-yl]oxy-2,4-dimethylpentan-3-yl]phosphonic acid
PubChem CID66781120
Molecular FormulaC16H27N2O8P
Molecular Weight406.37 g/mol
Exact Mass406.15
IUPAC Name[3-[(2R)-1-hydroxy-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-oxobutan-2-yl]oxy-2,4-dimethylpentan-3-yl]phosphonic acid
SMILESCc1cn(C(=O)C[C@H](CO)OC(C(C)C)(C(C)C)P(=O)(O)O)c(=O)[nH]c1=O
InChIInChI=1S/C16H27N2O8P/c1-9(2)16(10(3)4,27(23,24)25)26-12(8-19)6-13(20)18-7-11(5)14(21)17-15(18)22/h7,9-10,12,19H,6,8H2,1-5H3,(H,17,21,22)(H2,23,24,25)/t12-/m1/s1
InChIKeyKCXMQSRNFBCDII-GFCCVEGCSA-N
XLogP0.44
TPSA158.92 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.37
LogP ≤ 50.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [3-[(2R)-1-hydroxy-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-oxobutan-2-yl]oxy-2,4-dimethylpentan-3-yl]phosphonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 6331237
CID 6331237
sodium bis([(2R)-4-(2,4-dioxopyrimidin-1-yl)-1-hydroxy-4-oxobutan-2-yl]oxymethylphosphonic acid)
CID 11181245
2-[3-hydroxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)propoxy]-2-phosphonoacetic acid
CID 130276120
ethyl 2-(5-methyl-2,4-dioxopyrimidin-1-yl)prop-2-enoate
CID 155124412
[6-(5-methyl-2,4-dioxopyrimidin-1-yl)-6-oxohexyl] 2,4-dimethyl-2-propan-2-ylpentanoate
CID 170126050
1-(6-bromohexanoyl)-5-methylpyrimidine-2,4-dione
CID 125478927
sodium 5-methyl-2,4-dioxopyrimidine-1-carboxylate
CID 139627493
5-methyl-1-(2,2,3-trihydroxybutyl)pyrimidine-2,4-dione
CID 69344214
1-[1-[(2S)-1,4-dihydroxy-3,3-dimethylbutan-2-yl]oxyethyl]-5-methylpyrimidine-2,4-dione
CID 70899020
1-[(1R)-1-[(3R)-1-hydroxy-3-(methylamino)butan-2-yl]oxyethyl]-5-methylpyrimidine-2,4-dione
CID 174006559
[2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]-3-(phosphonomethoxy)propoxy]methylphosphonic acid
CID 23628543
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 [3-[(2R)-1-hydroxy-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-oxobutan-2-yl]oxy-2,4-dimethylpentan-3-yl]phosphonic acid?
The IUPAC name of [3-[(2R)-1-hydroxy-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-oxobutan-2-yl]oxy-2,4-dimethylpentan-3-yl]phosphonic acid (CID 66781120) is [3-[(2R)-1-hydroxy-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-oxobutan-2-yl]oxy-2,4-dimethylpentan-3-yl]phosphonic acid.
What is the SMILES notation for [3-[(2R)-1-hydroxy-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-oxobutan-2-yl]oxy-2,4-dimethylpentan-3-yl]phosphonic acid?
The canonical SMILES for [3-[(2R)-1-hydroxy-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-oxobutan-2-yl]oxy-2,4-dimethylpentan-3-yl]phosphonic acid is Cc1cn(C(=O)C[C@H](CO)OC(C(C)C)(C(C)C)P(=O)(O)O)c(=O)[nH]c1=O.
What is the InChIKey of [3-[(2R)-1-hydroxy-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-oxobutan-2-yl]oxy-2,4-dimethylpentan-3-yl]phosphonic acid?
The InChIKey is KCXMQSRNFBCDII-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H27N2O8P/c1-9(2)16(10(3)4,27(23,24)25)26-12(8-19)6-13(20)18-7-11(5)14(21)17-15(18)22/h7,9-10,12,19H,6,8H2,1-5H3,(H,17,21,22)(H2,23,24,25)/t12-/m1/s1.
What are the key properties of [3-[(2R)-1-hydroxy-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-oxobutan-2-yl]oxy-2,4-dimethylpentan-3-yl]phosphonic acid?
[3-[(2R)-1-hydroxy-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-oxobutan-2-yl]oxy-2,4-dimethylpentan-3-yl]phosphonic acid has a molecular weight of 406.37 g/mol, XLogP of 0.44, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2R)-1-hydroxy-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-oxobutan-2-yl]oxy-2,4-dimethylpentan-3-yl]phosphonic acid is sourced from PubChem (CID 66781120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).