[(2R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-N-benzylphosphonamidic acid

C17H19ClFN6O5P — CID 118550451

IUPAC[(2R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-N-benzylphosphonamidic acid
SMILESNc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)NCc2ccccc2)C(O)[C@H]1F
InChIInChI=1S/C17H19ClFN6O5P/c18-17-23-14(20)12-15(24-17)25(8-21-12)16-11(19)13(26)10(30-16)7-29-31(27,28)22-6-9-4-2-1-3-5-9/h1-5,8,10-11,13,16,26H,6-7H2,(H2,20,23,24)(H2,22,27,28)/t10-,11-,13?,16-/m1/s1
InChIKeyWFFPYODYBSPRTR-QJHGQMHESA-N
MW472.80 g/mol
LogP1.57
Rot. Bonds7

About [(2R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-N-benzylphosphonamidic acid

[(2R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-N-benzylphosphonamidic acid (PubChem CID 118550451) has the molecular formula C17H19ClFN6O5P and a molecular weight of 472.80 g/mol. Its IUPAC name is [(2R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-N-benzylphosphonamidic acid.

Molecular Properties

Compound Name[(2R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-N-benzylphosphonamidic acid
PubChem CID118550451
Molecular FormulaC17H19ClFN6O5P
Molecular Weight472.80 g/mol
Exact Mass472.08
IUPAC Name[(2R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-N-benzylphosphonamidic acid
SMILESNc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)NCc2ccccc2)C(O)[C@H]1F
InChIInChI=1S/C17H19ClFN6O5P/c18-17-23-14(20)12-15(24-17)25(8-21-12)16-11(19)13(26)10(30-16)7-29-31(27,28)22-6-9-4-2-1-3-5-9/h1-5,8,10-11,13,16,26H,6-7H2,(H2,20,23,24)(H2,22,27,28)/t10-,11-,13?,16-/m1/s1
InChIKeyWFFPYODYBSPRTR-QJHGQMHESA-N
XLogP1.57
TPSA157.64 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.80
LogP ≤ 51.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-N-benzylphosphonamidic acid
CID 118541644
(2R,5R)-5-(6-amino-2-chloropurin-9-yl)-2-[[(benzylamino)-[(5-nitrofuran-2-yl)methoxy]phosphoryl]oxymethyl]-4-fluorooxolan-3-ol
CID 129033308
[(2R)-4-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-N-benzylphosphonamidic acid
CID 129031380
benzyl (2S)-2-[[[[(2R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-phenoxyphosphoryl]amino]propanoate;3-ethylpentane
CID 160806535
[1-[[(2R,3R,4S)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-methoxy-2-oxoethyl]phosphonic acid
CID 134338141
[(2R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-N-benzylphosphonamidic acid
CID 118550453
2-[[(2R,3R,4S)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-(naphthalen-2-ylmethyl)propanedioic acid
CID 142302785
(2R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 56973707
benzyl (2S)-2-[[[[[(2R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-methoxyphosphoryl]oxy-methoxyphosphoryl]oxy-methylphosphoryl]amino]propanoate
CID 163783887
benzyl (2S)-2-[[[[(2R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 159422631
(2R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;(2R,3R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 159685142
[(1R)-1-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxo-2-phenylmethoxyethyl]phosphonic acid
CID 118469740

Frequently Asked Questions

What is the IUPAC name of [(2R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-N-benzylphosphonamidic acid?
The IUPAC name of [(2R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-N-benzylphosphonamidic acid (CID 118550451) is [(2R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-N-benzylphosphonamidic acid.
What is the SMILES notation for [(2R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-N-benzylphosphonamidic acid?
The canonical SMILES for [(2R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-N-benzylphosphonamidic acid is Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)NCc2ccccc2)C(O)[C@H]1F.
What is the InChIKey of [(2R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-N-benzylphosphonamidic acid?
The InChIKey is WFFPYODYBSPRTR-QJHGQMHESA-N. The full InChI is InChI=1S/C17H19ClFN6O5P/c18-17-23-14(20)12-15(24-17)25(8-21-12)16-11(19)13(26)10(30-16)7-29-31(27,28)22-6-9-4-2-1-3-5-9/h1-5,8,10-11,13,16,26H,6-7H2,(H2,20,23,24)(H2,22,27,28)/t10-,11-,13?,16-/m1/s1.
What are the key properties of [(2R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-N-benzylphosphonamidic acid?
[(2R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-N-benzylphosphonamidic acid has a molecular weight of 472.80 g/mol, XLogP of 1.57, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-N-benzylphosphonamidic acid is sourced from PubChem (CID 118550451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).