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

C11H15F2N8O11P3 — CID 89318515

IUPAC[[[azido-[[(2S,3R,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid
SMILESCc1cn([C@H]2C[C@@H](N=[N+]=[N-])[C@@H](COP(=O)(N=[N+]=[N-])OP(=O)(O)C(F)(F)P(=O)(O)O)O2)c(=O)[nH]c1=O
InChIInChI=1S/C11H15F2N8O11P3/c1-5-3-21(10(23)16-9(5)22)8-2-6(17-18-14)7(31-8)4-30-35(29,20-19-15)32-34(27,28)11(12,13)33(24,25)26/h3,6-8H,2,4H2,1H3,(H,27,28)(H,16,22,23)(H2,24,25,26)/t6-,7-,8-,35?/m1/s1
InChIKeyYCZHLTZSDPIYKD-LKVFZHAJSA-N
MW566.20 g/mol
LogP2.18
Rot. Bonds10

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

[[[azido-[[(2S,3R,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid (PubChem CID 89318515) has the molecular formula C11H15F2N8O11P3 and a molecular weight of 566.20 g/mol. Its IUPAC name is [[[azido-[[(2S,3R,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[[azido-[[(2S,3R,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid
PubChem CID89318515
Molecular FormulaC11H15F2N8O11P3
Molecular Weight566.20 g/mol
Exact Mass566.00
IUPAC Name[[[azido-[[(2S,3R,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid
SMILESCc1cn([C@H]2C[C@@H](N=[N+]=[N-])[C@@H](COP(=O)(N=[N+]=[N-])OP(=O)(O)C(F)(F)P(=O)(O)O)O2)c(=O)[nH]c1=O
InChIInChI=1S/C11H15F2N8O11P3/c1-5-3-21(10(23)16-9(5)22)8-2-6(17-18-14)7(31-8)4-30-35(29,20-19-15)32-34(27,28)11(12,13)33(24,25)26/h3,6-8H,2,4H2,1H3,(H,27,28)(H,16,22,23)(H2,24,25,26)/t6-,7-,8-,35?/m1/s1
InChIKeyYCZHLTZSDPIYKD-LKVFZHAJSA-N
XLogP2.18
TPSA291.97 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.20
LogP ≤ 52.18
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': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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

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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
[[[[(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
[[[[(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
[[[[(2S,3S,5R)-3-amino-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid
CID 15955861
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

Frequently Asked Questions

What is the IUPAC name of [[[azido-[[(2S,3R,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[[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) is [[[azido-[[(2S,3R,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[[azido-[[(2S,3R,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[[azido-[[(2S,3R,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid is Cc1cn([C@H]2C[C@@H](N=[N+]=[N-])[C@@H](COP(=O)(N=[N+]=[N-])OP(=O)(O)C(F)(F)P(=O)(O)O)O2)c(=O)[nH]c1=O.
What is the InChIKey of [[[azido-[[(2S,3R,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid?
The InChIKey is YCZHLTZSDPIYKD-LKVFZHAJSA-N. The full InChI is InChI=1S/C11H15F2N8O11P3/c1-5-3-21(10(23)16-9(5)22)8-2-6(17-18-14)7(31-8)4-30-35(29,20-19-15)32-34(27,28)11(12,13)33(24,25)26/h3,6-8H,2,4H2,1H3,(H,27,28)(H,16,22,23)(H2,24,25,26)/t6-,7-,8-,35?/m1/s1.
What are the key properties of [[[azido-[[(2S,3R,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid?
[[[azido-[[(2S,3R,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid has a molecular weight of 566.20 g/mol, XLogP of 2.18, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [[[azido-[[(2S,3R,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 89318515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).