[dihydroxyphosphanyloxy(hydroxy)phosphanyl] [(2S,5R)-5-[2,4-dioxo-5-[3-(tribromomethylselanyl)prop-1-ynyl]pyrimidin-1-yl]oxolan-2-yl]methyl hydrogen phosphate

C13H16Br3N2O11P3Se — CID 144630066

IUPAC[dihydroxyphosphanyloxy(hydroxy)phosphanyl] [(2S,5R)-5-[2,4-dioxo-5-[3-(tribromomethylselanyl)prop-1-ynyl]pyrimidin-1-yl]oxolan-2-yl]methyl hydrogen phosphate
SMILESO=c1[nH]c(=O)n([C@H]2CC[C@@H](COP(=O)(O)OP(O)OP(O)O)O2)cc1C#CC[Se]C(Br)(Br)Br
InChIInChI=1S/C13H16Br3N2O11P3Se/c14-13(15,16)33-5-1-2-8-6-18(12(20)17-11(8)19)10-4-3-9(27-10)7-26-32(24,25)29-31(23)28-30(21)22/h6,9-10,21-23H,3-5,7H2,(H,24,25)(H,17,19,20)/t9-,10+,31?/m0/s1
InChIKeyZXXXSAWRLUZHQX-BKAWDFFESA-N
MW787.87 g/mol
LogP2.07
Rot. Bonds9

About [dihydroxyphosphanyloxy(hydroxy)phosphanyl] [(2S,5R)-5-[2,4-dioxo-5-[3-(tribromomethylselanyl)prop-1-ynyl]pyrimidin-1-yl]oxolan-2-yl]methyl hydrogen phosphate

[dihydroxyphosphanyloxy(hydroxy)phosphanyl] [(2S,5R)-5-[2,4-dioxo-5-[3-(tribromomethylselanyl)prop-1-ynyl]pyrimidin-1-yl]oxolan-2-yl]methyl hydrogen phosphate (PubChem CID 144630066) has the molecular formula C13H16Br3N2O11P3Se and a molecular weight of 787.87 g/mol. Its IUPAC name is [dihydroxyphosphanyloxy(hydroxy)phosphanyl] [(2S,5R)-5-[2,4-dioxo-5-[3-(tribromomethylselanyl)prop-1-ynyl]pyrimidin-1-yl]oxolan-2-yl]methyl hydrogen phosphate.

Molecular Properties

Compound Name[dihydroxyphosphanyloxy(hydroxy)phosphanyl] [(2S,5R)-5-[2,4-dioxo-5-[3-(tribromomethylselanyl)prop-1-ynyl]pyrimidin-1-yl]oxolan-2-yl]methyl hydrogen phosphate
PubChem CID144630066
Molecular FormulaC13H16Br3N2O11P3Se
Molecular Weight787.87 g/mol
Exact Mass785.67
IUPAC Name[dihydroxyphosphanyloxy(hydroxy)phosphanyl] [(2S,5R)-5-[2,4-dioxo-5-[3-(tribromomethylselanyl)prop-1-ynyl]pyrimidin-1-yl]oxolan-2-yl]methyl hydrogen phosphate
SMILESO=c1[nH]c(=O)n([C@H]2CC[C@@H](COP(=O)(O)OP(O)OP(O)O)O2)cc1C#CC[Se]C(Br)(Br)Br
InChIInChI=1S/C13H16Br3N2O11P3Se/c14-13(15,16)33-5-1-2-8-6-18(12(20)17-11(8)19)10-4-3-9(27-10)7-26-32(24,25)29-31(23)28-30(21)22/h6,9-10,21-23H,3-5,7H2,(H,24,25)(H,17,19,20)/t9-,10+,31?/m0/s1
InChIKeyZXXXSAWRLUZHQX-BKAWDFFESA-N
XLogP2.07
TPSA189.77 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.87
LogP ≤ 52.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

dihydroxyphosphanyl [hydroxy-[[(5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphanyl] hydrogen phosphate
CID 174003642
N-[3-[1-[5-(hydroperoxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]formamide
CID 143047754
[(2R,5S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 6993211
[5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphate
CID 4319719
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-[(E)-3-aminoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate
CID 59806215
1-[(2R,5S)-5-[[hydroxy(oxido)phosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 164835448
[[(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(methoxy)phosphoryl] hydrogen phosphate
CID 130458206
(3,5-dimethylphenyl)methyl [(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
CID 142624421
[(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (4-fluorophenyl)methyl hydrogen phosphate;molecular hydrogen
CID 142624427
[(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (2,4,5-trifluorophenyl)methyl hydrogen phosphate
CID 142624414

Frequently Asked Questions

What is the IUPAC name of [dihydroxyphosphanyloxy(hydroxy)phosphanyl] [(2S,5R)-5-[2,4-dioxo-5-[3-(tribromomethylselanyl)prop-1-ynyl]pyrimidin-1-yl]oxolan-2-yl]methyl hydrogen phosphate?
The IUPAC name of [dihydroxyphosphanyloxy(hydroxy)phosphanyl] [(2S,5R)-5-[2,4-dioxo-5-[3-(tribromomethylselanyl)prop-1-ynyl]pyrimidin-1-yl]oxolan-2-yl]methyl hydrogen phosphate (CID 144630066) is [dihydroxyphosphanyloxy(hydroxy)phosphanyl] [(2S,5R)-5-[2,4-dioxo-5-[3-(tribromomethylselanyl)prop-1-ynyl]pyrimidin-1-yl]oxolan-2-yl]methyl hydrogen phosphate.
What is the SMILES notation for [dihydroxyphosphanyloxy(hydroxy)phosphanyl] [(2S,5R)-5-[2,4-dioxo-5-[3-(tribromomethylselanyl)prop-1-ynyl]pyrimidin-1-yl]oxolan-2-yl]methyl hydrogen phosphate?
The canonical SMILES for [dihydroxyphosphanyloxy(hydroxy)phosphanyl] [(2S,5R)-5-[2,4-dioxo-5-[3-(tribromomethylselanyl)prop-1-ynyl]pyrimidin-1-yl]oxolan-2-yl]methyl hydrogen phosphate is O=c1[nH]c(=O)n([C@H]2CC[C@@H](COP(=O)(O)OP(O)OP(O)O)O2)cc1C#CC[Se]C(Br)(Br)Br.
What is the InChIKey of [dihydroxyphosphanyloxy(hydroxy)phosphanyl] [(2S,5R)-5-[2,4-dioxo-5-[3-(tribromomethylselanyl)prop-1-ynyl]pyrimidin-1-yl]oxolan-2-yl]methyl hydrogen phosphate?
The InChIKey is ZXXXSAWRLUZHQX-BKAWDFFESA-N. The full InChI is InChI=1S/C13H16Br3N2O11P3Se/c14-13(15,16)33-5-1-2-8-6-18(12(20)17-11(8)19)10-4-3-9(27-10)7-26-32(24,25)29-31(23)28-30(21)22/h6,9-10,21-23H,3-5,7H2,(H,24,25)(H,17,19,20)/t9-,10+,31?/m0/s1.
What are the key properties of [dihydroxyphosphanyloxy(hydroxy)phosphanyl] [(2S,5R)-5-[2,4-dioxo-5-[3-(tribromomethylselanyl)prop-1-ynyl]pyrimidin-1-yl]oxolan-2-yl]methyl hydrogen phosphate?
[dihydroxyphosphanyloxy(hydroxy)phosphanyl] [(2S,5R)-5-[2,4-dioxo-5-[3-(tribromomethylselanyl)prop-1-ynyl]pyrimidin-1-yl]oxolan-2-yl]methyl hydrogen phosphate has a molecular weight of 787.87 g/mol, XLogP of 2.07, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [dihydroxyphosphanyloxy(hydroxy)phosphanyl] [(2S,5R)-5-[2,4-dioxo-5-[3-(tribromomethylselanyl)prop-1-ynyl]pyrimidin-1-yl]oxolan-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 144630066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).