[(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl dihydrogen phosphate

C13H19FN5O7P — CID 53466215

IUPAC[(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl dihydrogen phosphate
SMILESCCOc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@@]1(C)F
InChIInChI=1S/C13H19FN5O7P/c1-3-24-10-7-9(17-12(15)18-10)19(5-16-7)11-13(2,14)8(20)6(26-11)4-25-27(21,22)23/h5-6,8,11,20H,3-4H2,1-2H3,(H2,15,17,18)(H2,21,22,23)/t6-,8-,11-,13-/m1/s1
InChIKeyMDKSEPIXNNFOQG-VHQAPHLWSA-N
MW407.30 g/mol
LogP-0.10
Rot. Bonds6

About [(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl dihydrogen phosphate

[(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 53466215) has the molecular formula C13H19FN5O7P and a molecular weight of 407.30 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl dihydrogen phosphate
PubChem CID53466215
Molecular FormulaC13H19FN5O7P
Molecular Weight407.30 g/mol
Exact Mass407.10
IUPAC Name[(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl dihydrogen phosphate
SMILESCCOc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@@]1(C)F
InChIInChI=1S/C13H19FN5O7P/c1-3-24-10-7-9(17-12(15)18-10)19(5-16-7)11-13(2,14)8(20)6(26-11)4-25-27(21,22)23/h5-6,8,11,20H,3-4H2,1-2H3,(H2,15,17,18)(H2,21,22,23)/t6-,8-,11-,13-/m1/s1
InChIKeyMDKSEPIXNNFOQG-VHQAPHLWSA-N
XLogP-0.10
TPSA175.07 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.30
LogP ≤ 5-0.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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-methoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl dihydrogen phosphate
CID 53466214
(2R,3S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 118391681
(2R)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid
CID 118054049
(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-4-methyl-2-(phenylperoxymethyl)oxolan-3-ol
CID 118054036
(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-azido-2-[[(cyclopropylamino)-methylphosphoryl]oxymethyl]-4-methyloxolan-3-ol
CID 70914766
propan-2-yl 2-[[[(3R,4R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate
CID 163993642
[5-(2-amino-6-ethoxypurin-9-yl)-3-ethenyl-4-fluoro-4-methyloxolan-2-yl]methanol
CID 123287501
(2S)-2-[[[(2R,3R,4R,5R)-5-(6-ethoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]amino]propanoic acid
CID 46245217
[(2R,3S,5R)-5-(2-amino-6-propoxypurin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 137348508
(3S)-3-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butan-2-one;ethane
CID 90987677
[[5-(2-amino-6-ethoxypurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 85319660
(2R,3S,4R,5R)-4-amino-5-(2-amino-6-ethoxypurin-9-yl)-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 66576345

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl dihydrogen phosphate (CID 53466215) is [(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl dihydrogen phosphate is CCOc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@@]1(C)F.
What is the InChIKey of [(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is MDKSEPIXNNFOQG-VHQAPHLWSA-N. The full InChI is InChI=1S/C13H19FN5O7P/c1-3-24-10-7-9(17-12(15)18-10)19(5-16-7)11-13(2,14)8(20)6(26-11)4-25-27(21,22)23/h5-6,8,11,20H,3-4H2,1-2H3,(H2,15,17,18)(H2,21,22,23)/t6-,8-,11-,13-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl dihydrogen phosphate?
[(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 407.30 g/mol, XLogP of -0.10, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 53466215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).