[[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-selenidophosphoryl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid

C11H15F2N5O11P3Se- — CID 15955850

IUPAC[[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-selenidophosphoryl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid
SMILESCc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO[P@@](=O)([Se-])OP(=O)(O)C(F)(F)P(=O)(O)O)O2)c(=O)[nH]c1=O
InChIInChI=1S/C11H16F2N5O11P3Se/c1-5-3-18(10(20)15-9(5)19)8-2-6(16-17-14)7(28-8)4-27-32(26,33)29-31(24,25)11(12,13)30(21,22)23/h3,6-8H,2,4H2,1H3,(H,24,25)(H,26,33)(H,15,19,20)(H2,21,22,23)/p-1/t6-,7+,8+,32+/m0/s1
InChIKeyVLQKQSWENYQDCI-VSBTZKFBSA-M
MW603.14 g/mol
LogP1.03
Rot. Bonds9

About [[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-selenidophosphoryl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid

[[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-selenidophosphoryl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid (PubChem CID 15955850) has the molecular formula C11H15F2N5O11P3Se- and a molecular weight of 603.14 g/mol. Its IUPAC name is [[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-selenidophosphoryl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-selenidophosphoryl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid
PubChem CID15955850
Molecular FormulaC11H15F2N5O11P3Se-
Molecular Weight603.14 g/mol
Exact Mass603.91
IUPAC Name[[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-selenidophosphoryl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid
SMILESCc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO[P@@](=O)([Se-])OP(=O)(O)C(F)(F)P(=O)(O)O)O2)c(=O)[nH]c1=O
InChIInChI=1S/C11H16F2N5O11P3Se/c1-5-3-18(10(20)15-9(5)19)8-2-6(16-17-14)7(28-8)4-27-32(26,33)29-31(24,25)11(12,13)30(21,22)23/h3,6-8H,2,4H2,1H3,(H,24,25)(H,26,33)(H,15,19,20)(H2,21,22,23)/p-1/t6-,7+,8+,32+/m0/s1
InChIKeyVLQKQSWENYQDCI-VSBTZKFBSA-M
XLogP1.03
TPSA243.21 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.14
LogP ≤ 51.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[[[[(2S,3R,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-fluorophosphoryl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid
CID 89318512
[[[azido-[[(2S,3R,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid
CID 89318515
[[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]-difluoromethyl]-N-diazophosphonamidic acid
CID 3013605
[[[(2S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]-dihydroxymethyl]phosphonic acid
CID 59854292
[(2S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate
CID 57301151
[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphate
CID 22263506
[[(2S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 16760307
1-[(2S,4S,5S)-4-azido-5-(dihydroxyphosphinothioyloxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 150468637
[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-carbamoylphosphinic acid
CID 11703486
S-ethyl 2-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyethanethioate
CID 10321469
CID 11455863
CID 11455863
[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(chloromethyl)phosphinic acid;N,N-diethylethanamine
CID 70683080

Frequently Asked Questions

What is the IUPAC name of [[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-selenidophosphoryl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-selenidophosphoryl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid (CID 15955850) is [[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-selenidophosphoryl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-selenidophosphoryl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-selenidophosphoryl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid is Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO[P@@](=O)([Se-])OP(=O)(O)C(F)(F)P(=O)(O)O)O2)c(=O)[nH]c1=O.
What is the InChIKey of [[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-selenidophosphoryl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid?
The InChIKey is VLQKQSWENYQDCI-VSBTZKFBSA-M. The full InChI is InChI=1S/C11H16F2N5O11P3Se/c1-5-3-18(10(20)15-9(5)19)8-2-6(16-17-14)7(28-8)4-27-32(26,33)29-31(24,25)11(12,13)30(21,22)23/h3,6-8H,2,4H2,1H3,(H,24,25)(H,26,33)(H,15,19,20)(H2,21,22,23)/p-1/t6-,7+,8+,32+/m0/s1.
What are the key properties of [[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-selenidophosphoryl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid?
[[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-selenidophosphoryl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid has a molecular weight of 603.14 g/mol, XLogP of 1.03, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-selenidophosphoryl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 15955850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).