[(5S)-5-(6-amino-2-fluoropurin-9-yl)-3-hydroxy-5-(hydroxymethyl)-2-methylfuran-2-yl]methyl dihydrogen phosphate

C12H15FN5O7P — CID 144530353

IUPAC[(5S)-5-(6-amino-2-fluoropurin-9-yl)-3-hydroxy-5-(hydroxymethyl)-2-methylfuran-2-yl]methyl dihydrogen phosphate
SMILESCC1(COP(=O)(O)O)O[C@@](CO)(n2cnc3c(N)nc(F)nc32)C=C1O
InChIInChI=1S/C12H15FN5O7P/c1-11(4-24-26(21,22)23)6(20)2-12(3-19,25-11)18-5-15-7-8(14)16-10(13)17-9(7)18/h2,5,19-20H,3-4H2,1H3,(H2,14,16,17)(H2,21,22,23)/t11?,12-/m0/s1
InChIKeyAKGXXDUUNMWEHH-KIYNQFGBSA-N
MW391.25 g/mol
LogP-0.47
Rot. Bonds5

About [(5S)-5-(6-amino-2-fluoropurin-9-yl)-3-hydroxy-5-(hydroxymethyl)-2-methylfuran-2-yl]methyl dihydrogen phosphate

[(5S)-5-(6-amino-2-fluoropurin-9-yl)-3-hydroxy-5-(hydroxymethyl)-2-methylfuran-2-yl]methyl dihydrogen phosphate (PubChem CID 144530353) has the molecular formula C12H15FN5O7P and a molecular weight of 391.25 g/mol. Its IUPAC name is [(5S)-5-(6-amino-2-fluoropurin-9-yl)-3-hydroxy-5-(hydroxymethyl)-2-methylfuran-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(5S)-5-(6-amino-2-fluoropurin-9-yl)-3-hydroxy-5-(hydroxymethyl)-2-methylfuran-2-yl]methyl dihydrogen phosphate
PubChem CID144530353
Molecular FormulaC12H15FN5O7P
Molecular Weight391.25 g/mol
Exact Mass391.07
IUPAC Name[(5S)-5-(6-amino-2-fluoropurin-9-yl)-3-hydroxy-5-(hydroxymethyl)-2-methylfuran-2-yl]methyl dihydrogen phosphate
SMILESCC1(COP(=O)(O)O)O[C@@](CO)(n2cnc3c(N)nc(F)nc32)C=C1O
InChIInChI=1S/C12H15FN5O7P/c1-11(4-24-26(21,22)23)6(20)2-12(3-19,25-11)18-5-15-7-8(14)16-10(13)17-9(7)18/h2,5,19-20H,3-4H2,1H3,(H2,14,16,17)(H2,21,22,23)/t11?,12-/m0/s1
InChIKeyAKGXXDUUNMWEHH-KIYNQFGBSA-N
XLogP-0.47
TPSA186.07 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.25
LogP ≤ 5-0.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,4R,5R)-2-(6-amino-2-fluoropurin-9-yl)-5-(hydroxymethyl)-2,3,4,5-tetramethyloxolane-3,4-diol
CID 42553034
[(2R,3S,4S,5S)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 42066898
[(2R,3S,4S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;methane
CID 162113906
acetylene;[5-(6-amino-2-fluoropurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate;ethane
CID 169190106
lithium;[(2R,3S,4S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydride
CID 173126813
[(1S,2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate
CID 58414275
[(2R,3R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,4R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 58761793
(2R,3S,4S,5R)-2-(6-amino-2-fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphoric acid
CID 175069794
(2R,3S)-5-(6-amino-2-fluoropurin-9-yl)-2-(hydroxymethyl)-2-methyloxolan-3-ol
CID 137434563
[[5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 22921617
[[(2R,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 91126731
(2R,3S,4S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 58233823

Frequently Asked Questions

What is the IUPAC name of [(5S)-5-(6-amino-2-fluoropurin-9-yl)-3-hydroxy-5-(hydroxymethyl)-2-methylfuran-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(5S)-5-(6-amino-2-fluoropurin-9-yl)-3-hydroxy-5-(hydroxymethyl)-2-methylfuran-2-yl]methyl dihydrogen phosphate (CID 144530353) is [(5S)-5-(6-amino-2-fluoropurin-9-yl)-3-hydroxy-5-(hydroxymethyl)-2-methylfuran-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(5S)-5-(6-amino-2-fluoropurin-9-yl)-3-hydroxy-5-(hydroxymethyl)-2-methylfuran-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(5S)-5-(6-amino-2-fluoropurin-9-yl)-3-hydroxy-5-(hydroxymethyl)-2-methylfuran-2-yl]methyl dihydrogen phosphate is CC1(COP(=O)(O)O)O[C@@](CO)(n2cnc3c(N)nc(F)nc32)C=C1O.
What is the InChIKey of [(5S)-5-(6-amino-2-fluoropurin-9-yl)-3-hydroxy-5-(hydroxymethyl)-2-methylfuran-2-yl]methyl dihydrogen phosphate?
The InChIKey is AKGXXDUUNMWEHH-KIYNQFGBSA-N. The full InChI is InChI=1S/C12H15FN5O7P/c1-11(4-24-26(21,22)23)6(20)2-12(3-19,25-11)18-5-15-7-8(14)16-10(13)17-9(7)18/h2,5,19-20H,3-4H2,1H3,(H2,14,16,17)(H2,21,22,23)/t11?,12-/m0/s1.
What are the key properties of [(5S)-5-(6-amino-2-fluoropurin-9-yl)-3-hydroxy-5-(hydroxymethyl)-2-methylfuran-2-yl]methyl dihydrogen phosphate?
[(5S)-5-(6-amino-2-fluoropurin-9-yl)-3-hydroxy-5-(hydroxymethyl)-2-methylfuran-2-yl]methyl dihydrogen phosphate has a molecular weight of 391.25 g/mol, XLogP of -0.47, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-5-(6-amino-2-fluoropurin-9-yl)-3-hydroxy-5-(hydroxymethyl)-2-methylfuran-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 144530353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).