butyl [(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate

C14H23N2O7P — CID 172568202

IUPACbutyl [(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
SMILESCCCCOP(=O)(O)OC[C@@H]1CC[C@H](n2cc(C)c(=O)[nH]c2=O)O1
InChIInChI=1S/C14H23N2O7P/c1-3-4-7-21-24(19,20)22-9-11-5-6-12(23-11)16-8-10(2)13(17)15-14(16)18/h8,11-12H,3-7,9H2,1-2H3,(H,19,20)(H,15,17,18)/t11-,12+/m0/s1
InChIKeySBGWSELCZMZBLN-NWDGAFQWSA-N
MW362.32 g/mol
LogP1.46
Rot. Bonds8

About butyl [(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate

butyl [(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate (PubChem CID 172568202) has the molecular formula C14H23N2O7P and a molecular weight of 362.32 g/mol. Its IUPAC name is butyl [(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate.

Molecular Properties

Compound Namebutyl [(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
PubChem CID172568202
Molecular FormulaC14H23N2O7P
Molecular Weight362.32 g/mol
Exact Mass362.12
IUPAC Namebutyl [(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
SMILESCCCCOP(=O)(O)OC[C@@H]1CC[C@H](n2cc(C)c(=O)[nH]c2=O)O1
InChIInChI=1S/C14H23N2O7P/c1-3-4-7-21-24(19,20)22-9-11-5-6-12(23-11)16-8-10(2)13(17)15-14(16)18/h8,11-12H,3-7,9H2,1-2H3,(H,19,20)(H,15,17,18)/t11-,12+/m0/s1
InChIKeySBGWSELCZMZBLN-NWDGAFQWSA-N
XLogP1.46
TPSA119.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.32
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2R,5S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 6993211
methyl-[[5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinic acid
CID 53436996
4-aminobutyl [hydroxy-[hydroxy-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl] octadecyl phosphate
CID 176514033
[5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphate
CID 4319719
1-[(2R,5S)-5-[[hydroxy(oxido)phosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 164835448
[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] pentyl hydrogen phosphate
CID 175676040
dihydroxyphosphanyl [hydroxy-[[(5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphanyl] hydrogen phosphate
CID 174003642
[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hypoiodite
CID 170193041
methanethiol;[5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxythallium
CID 142985854
bis[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] hydrogen phosphate
CID 3035025
[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl propanoate
CID 67831429
[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxyphosphinous acid
CID 166965850

Frequently Asked Questions

What is the IUPAC name of butyl [(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate?
The IUPAC name of butyl [(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate (CID 172568202) is butyl [(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate.
What is the SMILES notation for butyl [(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate?
The canonical SMILES for butyl [(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate is CCCCOP(=O)(O)OC[C@@H]1CC[C@H](n2cc(C)c(=O)[nH]c2=O)O1.
What is the InChIKey of butyl [(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate?
The InChIKey is SBGWSELCZMZBLN-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H23N2O7P/c1-3-4-7-21-24(19,20)22-9-11-5-6-12(23-11)16-8-10(2)13(17)15-14(16)18/h8,11-12H,3-7,9H2,1-2H3,(H,19,20)(H,15,17,18)/t11-,12+/m0/s1.
What are the key properties of butyl [(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate?
butyl [(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate has a molecular weight of 362.32 g/mol, XLogP of 1.46, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl [(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 172568202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).