[(2R,3R,4R,5S)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-(chloromethyl)-4-methoxyoxolan-3-yl] dihydrogen phosphate

C11H15ClN5O7P — CID 170458687

IUPAC[(2R,3R,4R,5S)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-(chloromethyl)-4-methoxyoxolan-3-yl] dihydrogen phosphate
SMILESCO[C@H]1[C@@H](OP(=O)(O)O)[C@H](n2cnc3c(=O)[nH]c(N)nc32)O[C@@H]1CCl
InChIInChI=1S/C11H15ClN5O7P/c1-22-6-4(2-12)23-10(7(6)24-25(19,20)21)17-3-14-5-8(17)15-11(13)16-9(5)18/h3-4,6-7,10H,2H2,1H3,(H2,19,20,21)(H3,13,15,16,18)/t4-,6-,7-,10-/m1/s1
InChIKeyIKEOREKXGUMVDC-KQYNXXCUSA-N
MW395.70 g/mol
LogP-0.67
Rot. Bonds5

About [(2R,3R,4R,5S)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-(chloromethyl)-4-methoxyoxolan-3-yl] dihydrogen phosphate

[(2R,3R,4R,5S)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-(chloromethyl)-4-methoxyoxolan-3-yl] dihydrogen phosphate (PubChem CID 170458687) has the molecular formula C11H15ClN5O7P and a molecular weight of 395.70 g/mol. Its IUPAC name is [(2R,3R,4R,5S)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-(chloromethyl)-4-methoxyoxolan-3-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3R,4R,5S)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-(chloromethyl)-4-methoxyoxolan-3-yl] dihydrogen phosphate
PubChem CID170458687
Molecular FormulaC11H15ClN5O7P
Molecular Weight395.70 g/mol
Exact Mass395.04
IUPAC Name[(2R,3R,4R,5S)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-(chloromethyl)-4-methoxyoxolan-3-yl] dihydrogen phosphate
SMILESCO[C@H]1[C@@H](OP(=O)(O)O)[C@H](n2cnc3c(=O)[nH]c(N)nc32)O[C@@H]1CCl
InChIInChI=1S/C11H15ClN5O7P/c1-22-6-4(2-12)23-10(7(6)24-25(19,20)21)17-3-14-5-8(17)15-11(13)16-9(5)18/h3-4,6-7,10H,2H2,1H3,(H2,19,20,21)(H3,13,15,16,18)/t4-,6-,7-,10-/m1/s1
InChIKeyIKEOREKXGUMVDC-KQYNXXCUSA-N
XLogP-0.67
TPSA174.81 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.70
LogP ≤ 5-0.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyl-4-methoxyoxolan-3-yl] dihydrogen phosphate
CID 163578547
[(3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 135625234
CID 170845327
CID 170845327
[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dimethoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 136619901
[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 135398727
[5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methyl dihydrogen phosphate
CID 155898219
[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluorooxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 155784041
CID 137179828
CID 137179828
Guanosine-3'-monophosphate disodium
CID 170847403
[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate;N-methylacetamide
CID 175693805
2-amino-9-[5-(hydroxymethyl)-3-methoxy-4-phosphanyloxyoxolan-2-yl]-1H-purin-6-one
CID 153284814
[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(methoxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 137104151

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-(chloromethyl)-4-methoxyoxolan-3-yl] dihydrogen phosphate?
The IUPAC name of [(2R,3R,4R,5S)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-(chloromethyl)-4-methoxyoxolan-3-yl] dihydrogen phosphate (CID 170458687) is [(2R,3R,4R,5S)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-(chloromethyl)-4-methoxyoxolan-3-yl] dihydrogen phosphate.
What is the SMILES notation for [(2R,3R,4R,5S)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-(chloromethyl)-4-methoxyoxolan-3-yl] dihydrogen phosphate?
The canonical SMILES for [(2R,3R,4R,5S)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-(chloromethyl)-4-methoxyoxolan-3-yl] dihydrogen phosphate is CO[C@H]1[C@@H](OP(=O)(O)O)[C@H](n2cnc3c(=O)[nH]c(N)nc32)O[C@@H]1CCl.
What is the InChIKey of [(2R,3R,4R,5S)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-(chloromethyl)-4-methoxyoxolan-3-yl] dihydrogen phosphate?
The InChIKey is IKEOREKXGUMVDC-KQYNXXCUSA-N. The full InChI is InChI=1S/C11H15ClN5O7P/c1-22-6-4(2-12)23-10(7(6)24-25(19,20)21)17-3-14-5-8(17)15-11(13)16-9(5)18/h3-4,6-7,10H,2H2,1H3,(H2,19,20,21)(H3,13,15,16,18)/t4-,6-,7-,10-/m1/s1.
What are the key properties of [(2R,3R,4R,5S)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-(chloromethyl)-4-methoxyoxolan-3-yl] dihydrogen phosphate?
[(2R,3R,4R,5S)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-(chloromethyl)-4-methoxyoxolan-3-yl] dihydrogen phosphate has a molecular weight of 395.70 g/mol, XLogP of -0.67, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-(chloromethyl)-4-methoxyoxolan-3-yl] dihydrogen phosphate is sourced from PubChem (CID 170458687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).