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

C11H15F3N5O11P3 — CID 89318512

IUPAC[[[[(2S,3R,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-fluorophosphoryl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid
SMILESCc1cn([C@H]2C[C@@H](N=[N+]=[N-])[C@@H](COP(=O)(F)OP(=O)(O)C(F)(F)P(=O)(O)O)O2)c(=O)[nH]c1=O
InChIInChI=1S/C11H15F3N5O11P3/c1-5-3-19(10(21)16-9(5)20)8-2-6(17-18-15)7(29-8)4-28-33(14,27)30-32(25,26)11(12,13)31(22,23)24/h3,6-8H,2,4H2,1H3,(H,25,26)(H,16,20,21)(H2,22,23,24)/t6-,7-,8-,33?/m1/s1
InChIKeyMRQVKBBYCYJWDU-NHISNZSXSA-N
MW543.18 g/mol
LogP1.84
Rot. Bonds9

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

[[[[(2S,3R,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-fluorophosphoryl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid (PubChem CID 89318512) has the molecular formula C11H15F3N5O11P3 and a molecular weight of 543.18 g/mol. Its IUPAC name is [[[[(2S,3R,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-fluorophosphoryl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[[[(2S,3R,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-fluorophosphoryl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid
PubChem CID89318512
Molecular FormulaC11H15F3N5O11P3
Molecular Weight543.18 g/mol
Exact Mass542.99
IUPAC Name[[[[(2S,3R,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-fluorophosphoryl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid
SMILESCc1cn([C@H]2C[C@@H](N=[N+]=[N-])[C@@H](COP(=O)(F)OP(=O)(O)C(F)(F)P(=O)(O)O)O2)c(=O)[nH]c1=O
InChIInChI=1S/C11H15F3N5O11P3/c1-5-3-19(10(21)16-9(5)20)8-2-6(17-18-15)7(29-8)4-28-33(14,27)30-32(25,26)11(12,13)31(22,23)24/h3,6-8H,2,4H2,1H3,(H,25,26)(H,16,20,21)(H2,22,23,24)/t6-,7-,8-,33?/m1/s1
InChIKeyMRQVKBBYCYJWDU-NHISNZSXSA-N
XLogP1.84
TPSA243.21 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.18
LogP ≤ 51.84
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'}

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Related Compounds

[[[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-selenidophosphoryl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid
CID 15955850
[[[(2S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]-dihydroxymethyl]phosphonic acid
CID 59854292
[[[[(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]methyl phosphono hydrogen phosphate
CID 57301151
[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-carbamoylphosphinic acid
CID 11703486
[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-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
[(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,3R,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-fluorophosphoryl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[[[(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) is [[[[(2S,3R,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-fluorophosphoryl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[[[(2S,3R,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-fluorophosphoryl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[[[(2S,3R,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-fluorophosphoryl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid is Cc1cn([C@H]2C[C@@H](N=[N+]=[N-])[C@@H](COP(=O)(F)OP(=O)(O)C(F)(F)P(=O)(O)O)O2)c(=O)[nH]c1=O.
What is the InChIKey of [[[[(2S,3R,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-fluorophosphoryl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid?
The InChIKey is MRQVKBBYCYJWDU-NHISNZSXSA-N. The full InChI is InChI=1S/C11H15F3N5O11P3/c1-5-3-19(10(21)16-9(5)20)8-2-6(17-18-15)7(29-8)4-28-33(14,27)30-32(25,26)11(12,13)31(22,23)24/h3,6-8H,2,4H2,1H3,(H,25,26)(H,16,20,21)(H2,22,23,24)/t6-,7-,8-,33?/m1/s1.
What are the key properties of [[[[(2S,3R,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-fluorophosphoryl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid?
[[[[(2S,3R,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-fluorophosphoryl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid has a molecular weight of 543.18 g/mol, XLogP of 1.84, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [[[[(2S,3R,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-fluorophosphoryl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 89318512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).