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

C17H19ClFN6O5P — CID 129031380

IUPAC[(2R)-4-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-N-benzylphosphonamidic acid
SMILESNc1nc(Cl)nc2c1ncn2C1(F)CO[C@H](COP(=O)(O)NCc2ccccc2)C1O
InChIInChI=1S/C17H19ClFN6O5P/c18-16-23-14(20)12-15(24-16)25(9-21-12)17(19)8-29-11(13(17)26)7-30-31(27,28)22-6-10-4-2-1-3-5-10/h1-5,9,11,13,26H,6-8H2,(H2,20,23,24)(H2,22,27,28)/t11-,13?,17?/m1/s1
InChIKeyBSNGEBMJWJREED-FFLHNBHYSA-N
MW472.80 g/mol
LogP1.35
Rot. Bonds7

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

[(2R)-4-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-N-benzylphosphonamidic acid (PubChem CID 129031380) has the molecular formula C17H19ClFN6O5P and a molecular weight of 472.80 g/mol. Its IUPAC name is [(2R)-4-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-N-benzylphosphonamidic acid.

Molecular Properties

Compound Name[(2R)-4-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-N-benzylphosphonamidic acid
PubChem CID129031380
Molecular FormulaC17H19ClFN6O5P
Molecular Weight472.80 g/mol
Exact Mass472.08
IUPAC Name[(2R)-4-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-N-benzylphosphonamidic acid
SMILESNc1nc(Cl)nc2c1ncn2C1(F)CO[C@H](COP(=O)(O)NCc2ccccc2)C1O
InChIInChI=1S/C17H19ClFN6O5P/c18-16-23-14(20)12-15(24-16)25(9-21-12)17(19)8-29-11(13(17)26)7-30-31(27,28)22-6-10-4-2-1-3-5-10/h1-5,9,11,13,26H,6-8H2,(H2,20,23,24)(H2,22,27,28)/t11-,13?,17?/m1/s1
InChIKeyBSNGEBMJWJREED-FFLHNBHYSA-N
XLogP1.35
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 ≤ 51.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

propan-2-yl 2-[[[4-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 123378459
[(2R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-N-benzylphosphonamidic acid
CID 118550451
[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-N-benzylphosphonamidic acid
CID 118541644
[(2R)-4-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-N-benzylphosphonamidic acid
CID 129031381
2-[[(2R,3R,4R)-4-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[(4-carboxyphenyl)methyl]propanedioic acid
CID 147340282
2-[[(2R,3R,4R)-4-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[(4-carboxy-2-fluorophenyl)methyl]propanedioic acid
CID 163482359
(2R,3R,4S)-4-[2-benzyl-6-(benzylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 139571765
(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,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-N-benzylphosphonamidic acid
CID 118550453
[(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
[1-[[(2R,3S,4R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxo-2-phenylmethoxyethyl]phosphonic acid
CID 156529350
[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-N-benzylphosphonamidic acid
CID 136592208

Frequently Asked Questions

What is the IUPAC name of [(2R)-4-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-N-benzylphosphonamidic acid?
The IUPAC name of [(2R)-4-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-N-benzylphosphonamidic acid (CID 129031380) is [(2R)-4-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-N-benzylphosphonamidic acid.
What is the SMILES notation for [(2R)-4-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-N-benzylphosphonamidic acid?
The canonical SMILES for [(2R)-4-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-N-benzylphosphonamidic acid is Nc1nc(Cl)nc2c1ncn2C1(F)CO[C@H](COP(=O)(O)NCc2ccccc2)C1O.
What is the InChIKey of [(2R)-4-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-N-benzylphosphonamidic acid?
The InChIKey is BSNGEBMJWJREED-FFLHNBHYSA-N. The full InChI is InChI=1S/C17H19ClFN6O5P/c18-16-23-14(20)12-15(24-16)25(9-21-12)17(19)8-29-11(13(17)26)7-30-31(27,28)22-6-10-4-2-1-3-5-10/h1-5,9,11,13,26H,6-8H2,(H2,20,23,24)(H2,22,27,28)/t11-,13?,17?/m1/s1.
What are the key properties of [(2R)-4-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-N-benzylphosphonamidic acid?
[(2R)-4-(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 1.35, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-N-benzylphosphonamidic acid is sourced from PubChem (CID 129031380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).