[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoro-4-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C11H17FN5O13P3 — CID 159107752

IUPAC[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoro-4-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESC[C@]1(O)[C@H](F)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C11H17FN5O13P3/c1-11(19)6(12)4(2-27-32(23,24)30-33(25,26)29-31(20,21)22)28-9(11)17-3-14-5-7(17)15-10(13)16-8(5)18/h3-4,6,9,19H,2H2,1H3,(H,23,24)(H,25,26)(H2,20,21,22)(H3,13,15,16,18)/t4-,6-,9-,11+/m1/s1
InChIKeyKECIPRYXBUARHA-BIZOXHKASA-N
MW539.20 g/mol
LogP-0.97
Rot. Bonds8

About [[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoro-4-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoro-4-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 159107752) has the molecular formula C11H17FN5O13P3 and a molecular weight of 539.20 g/mol. Its IUPAC name is [[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoro-4-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoro-4-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID159107752
Molecular FormulaC11H17FN5O13P3
Molecular Weight539.20 g/mol
Exact Mass539.00
IUPAC Name[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoro-4-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESC[C@]1(O)[C@H](F)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C11H17FN5O13P3/c1-11(19)6(12)4(2-27-32(23,24)30-33(25,26)29-31(20,21)22)28-9(11)17-3-14-5-7(17)15-10(13)16-8(5)18/h3-4,6,9,19H,2H2,1H3,(H,23,24)(H,25,26)(H2,20,21,22)(H3,13,15,16,18)/t4-,6-,9-,11+/m1/s1
InChIKeyKECIPRYXBUARHA-BIZOXHKASA-N
XLogP-0.97
TPSA278.87 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500539.20
LogP ≤ 5-0.97
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;hydrate
CID 141260308
[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(deuteriomethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 142710394
[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 136644671
(2R,3S,4R,5R)-2-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-5-(hydroxymethyl)-3-methyloxolan-3-ol;5-amino-3-[(2R,3S,4R,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-6H-imidazo[4,5-b]pyridin-7-one;[[(2R,3R,4S,5R)-5-(5-amino-7-oxo-6H-imidazo[4,5-b]pyridin-3-yl)-3-fluoro-4-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[(2R,3R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoro-4-hydroxy-4-methyloxolan-2-yl]methyl dihydrogen phosphate;methane
CID 160970817
[[[(2R,3R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]-hydroxyphosphoryl]phosphonic acid
CID 171380298
[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 169493975
[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(fluoromethyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 136981839
[[(2R,3S,5R)-5-(2-(15N)azanyl-6-oxo-1H-purin-9-yl)-3-hydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 136814425
[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 174751949
[[(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 137226754
[[(3R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 171699498
[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 136663964

Frequently Asked Questions

What is the IUPAC name of [[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoro-4-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoro-4-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 159107752) is [[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoro-4-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoro-4-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoro-4-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is C[C@]1(O)[C@H](F)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1cnc2c(=O)[nH]c(N)nc21.
What is the InChIKey of [[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoro-4-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is KECIPRYXBUARHA-BIZOXHKASA-N. The full InChI is InChI=1S/C11H17FN5O13P3/c1-11(19)6(12)4(2-27-32(23,24)30-33(25,26)29-31(20,21)22)28-9(11)17-3-14-5-7(17)15-10(13)16-8(5)18/h3-4,6,9,19H,2H2,1H3,(H,23,24)(H,25,26)(H2,20,21,22)(H3,13,15,16,18)/t4-,6-,9-,11+/m1/s1.
What are the key properties of [[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoro-4-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoro-4-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 539.20 g/mol, XLogP of -0.97, 8 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoro-4-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 159107752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).