[[(2R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-azido-2-fluoro-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C10H16FN6O12P3 — CID 90247899

IUPAC[[(2R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-azido-2-fluoro-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESC[C@@]1(N=[N+]=[N-])C[C@@](F)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1ccc(N)nc1=O
InChIInChI=1S/C10H16FN6O12P3/c1-9(15-16-13)4-10(11,27-7(9)17-3-2-6(12)14-8(17)18)5-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,7H,4-5H2,1H3,(H,22,23)(H,24,25)(H2,12,14,18)(H2,19,20,21)/t7-,9-,10+/m1/s1
InChIKeyMZIOELXOTQMILY-QNSHHTMESA-N
MW524.19 g/mol
LogP0.82
Rot. Bonds9

About [[(2R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-azido-2-fluoro-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-azido-2-fluoro-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 90247899) has the molecular formula C10H16FN6O12P3 and a molecular weight of 524.19 g/mol. Its IUPAC name is [[(2R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-azido-2-fluoro-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(2R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-azido-2-fluoro-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID90247899
Molecular FormulaC10H16FN6O12P3
Molecular Weight524.19 g/mol
Exact Mass524.00
IUPAC Name[[(2R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-azido-2-fluoro-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESC[C@@]1(N=[N+]=[N-])C[C@@](F)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1ccc(N)nc1=O
InChIInChI=1S/C10H16FN6O12P3/c1-9(15-16-13)4-10(11,27-7(9)17-3-2-6(12)14-8(17)18)5-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,7H,4-5H2,1H3,(H,22,23)(H,24,25)(H2,12,14,18)(H2,19,20,21)/t7-,9-,10+/m1/s1
InChIKeyMZIOELXOTQMILY-QNSHHTMESA-N
XLogP0.82
TPSA278.72 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.19
LogP ≤ 50.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

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 [[(2R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-azido-2-fluoro-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate with MolForge

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Related Compounds

[[5-(4-amino-2-oxopyrimidin-1-yl)-2-ethyl-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 78137565
[[5-(4-amino-2-oxopyrimidin-1-yl)-2-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 123206309
[[(2S,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 129149943
[[(2R,3R,5R)-5-(4-amino-2-oxo(213C,1,3-15N2)pyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 71317051
[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(fluoromethyl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 118612394
[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 153174258
[[(2R,3S,4S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 121429284
[[(2S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-2-(fluoromethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 118019469
[[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-hydroxy-3-nitrosooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 118612365
[[(3R,4S,5R)-5-(4-amino-2-sulfanylidenepyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 174003605
[(1R,3R,5R)-3-(4-amino-2-oxopyrimidin-1-yl)-1-ethyl-4,4-difluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 147405644
[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-cyclopropyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 71761527

Frequently Asked Questions

What is the IUPAC name of [[(2R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-azido-2-fluoro-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[(2R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-azido-2-fluoro-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 90247899) is [[(2R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-azido-2-fluoro-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[(2R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-azido-2-fluoro-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[(2R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-azido-2-fluoro-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is C[C@@]1(N=[N+]=[N-])C[C@@](F)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1ccc(N)nc1=O.
What is the InChIKey of [[(2R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-azido-2-fluoro-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is MZIOELXOTQMILY-QNSHHTMESA-N. The full InChI is InChI=1S/C10H16FN6O12P3/c1-9(15-16-13)4-10(11,27-7(9)17-3-2-6(12)14-8(17)18)5-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,7H,4-5H2,1H3,(H,22,23)(H,24,25)(H2,12,14,18)(H2,19,20,21)/t7-,9-,10+/m1/s1.
What are the key properties of [[(2R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-azido-2-fluoro-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[(2R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-azido-2-fluoro-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 524.19 g/mol, XLogP of 0.82, 9 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-azido-2-fluoro-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 90247899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).