[[[difluoro-[hydroxy(oxido)phosphoryl]methyl]-oxidophosphoryl]oxy-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]boranuide;methane

C12H21BF2N2O11P3-3 — CID 159932118

IUPAC[[[difluoro-[hydroxy(oxido)phosphoryl]methyl]-oxidophosphoryl]oxy-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]boranuide;methane
SMILESC.[BH3-]P(=O)(OC[C@@H]1CC[C@H](n2cc(C)c(=O)[nH]c2=O)O1)OP(=O)([O-])C(F)(F)P(=O)([O-])O
InChIInChI=1S/C11H19BF2N2O11P3.CH4/c1-6-4-16(10(18)15-9(6)17)8-3-2-7(26-8)5-25-30(12,24)27-29(22,23)11(13,14)28(19,20)21;/h4,7-8H,2-3,5H2,1,12H3,(H,22,23)(H,15,17,18)(H2,19,20,21);1H4/q-1;/p-2/t7-,8+,30?;/m0./s1
InChIKeyNZTSTEVZDOQCKZ-CUNWBCDFSA-L
MW511.03 g/mol
LogP-0.69
Rot. Bonds8

About [[[difluoro-[hydroxy(oxido)phosphoryl]methyl]-oxidophosphoryl]oxy-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]boranuide;methane

[[[difluoro-[hydroxy(oxido)phosphoryl]methyl]-oxidophosphoryl]oxy-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]boranuide;methane (PubChem CID 159932118) has the molecular formula C12H21BF2N2O11P3-3 and a molecular weight of 511.03 g/mol. Its IUPAC name is [[[difluoro-[hydroxy(oxido)phosphoryl]methyl]-oxidophosphoryl]oxy-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]boranuide;methane.

Molecular Properties

Compound Name[[[difluoro-[hydroxy(oxido)phosphoryl]methyl]-oxidophosphoryl]oxy-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]boranuide;methane
PubChem CID159932118
Molecular FormulaC12H21BF2N2O11P3-3
Molecular Weight511.03 g/mol
Exact Mass511.04
IUPAC Name[[[difluoro-[hydroxy(oxido)phosphoryl]methyl]-oxidophosphoryl]oxy-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]boranuide;methane
SMILESC.[BH3-]P(=O)(OC[C@@H]1CC[C@H](n2cc(C)c(=O)[nH]c2=O)O1)OP(=O)([O-])C(F)(F)P(=O)([O-])O
InChIInChI=1S/C11H19BF2N2O11P3.CH4/c1-6-4-16(10(18)15-9(6)17)8-3-2-7(26-8)5-25-30(12,24)27-29(22,23)11(13,14)28(19,20)21;/h4,7-8H,2-3,5H2,1,12H3,(H,22,23)(H,15,17,18)(H2,19,20,21);1H4/q-1;/p-2/t7-,8+,30?;/m0./s1
InChIKeyNZTSTEVZDOQCKZ-CUNWBCDFSA-L
XLogP-0.69
TPSA200.11 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.03
LogP ≤ 5-0.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphate
CID 4319719
[(2R,5S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 6993211
1-[(2R,5S)-5-[[hydroxy(oxido)phosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 164835448
methyl-[[5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinic acid
CID 53436996
butyl [(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
CID 172568202
[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxyphosphinous acid
CID 166965850
[(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
ethane;[(2R,5S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hypoiodite
CID 142985863
1-[(2R,5S)-5-[[[hydroxy(phenyl)methyl]-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 10371444
dihydroxyphosphanyl [hydroxy-[[(5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphanyl] hydrogen phosphate
CID 174003642
[5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-methylpropanoate
CID 164881982

Frequently Asked Questions

What is the IUPAC name of [[[difluoro-[hydroxy(oxido)phosphoryl]methyl]-oxidophosphoryl]oxy-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]boranuide;methane?
The IUPAC name of [[[difluoro-[hydroxy(oxido)phosphoryl]methyl]-oxidophosphoryl]oxy-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]boranuide;methane (CID 159932118) is [[[difluoro-[hydroxy(oxido)phosphoryl]methyl]-oxidophosphoryl]oxy-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]boranuide;methane.
What is the SMILES notation for [[[difluoro-[hydroxy(oxido)phosphoryl]methyl]-oxidophosphoryl]oxy-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]boranuide;methane?
The canonical SMILES for [[[difluoro-[hydroxy(oxido)phosphoryl]methyl]-oxidophosphoryl]oxy-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]boranuide;methane is C.[BH3-]P(=O)(OC[C@@H]1CC[C@H](n2cc(C)c(=O)[nH]c2=O)O1)OP(=O)([O-])C(F)(F)P(=O)([O-])O.
What is the InChIKey of [[[difluoro-[hydroxy(oxido)phosphoryl]methyl]-oxidophosphoryl]oxy-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]boranuide;methane?
The InChIKey is NZTSTEVZDOQCKZ-CUNWBCDFSA-L. The full InChI is InChI=1S/C11H19BF2N2O11P3.CH4/c1-6-4-16(10(18)15-9(6)17)8-3-2-7(26-8)5-25-30(12,24)27-29(22,23)11(13,14)28(19,20)21;/h4,7-8H,2-3,5H2,1,12H3,(H,22,23)(H,15,17,18)(H2,19,20,21);1H4/q-1;/p-2/t7-,8+,30?;/m0./s1.
What are the key properties of [[[difluoro-[hydroxy(oxido)phosphoryl]methyl]-oxidophosphoryl]oxy-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]boranuide;methane?
[[[difluoro-[hydroxy(oxido)phosphoryl]methyl]-oxidophosphoryl]oxy-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]boranuide;methane has a molecular weight of 511.03 g/mol, XLogP of -0.69, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [[[difluoro-[hydroxy(oxido)phosphoryl]methyl]-oxidophosphoryl]oxy-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]boranuide;methane is sourced from PubChem (CID 159932118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).