[[(2S,4R,5S)-4-chloro-5-[(6-chloropurin-9-yl)methyl]-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C11H14Cl2FN4O11P3 — CID 144853859

IUPAC[[(2S,4R,5S)-4-chloro-5-[(6-chloropurin-9-yl)methyl]-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESO=P(O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]1C[C@@](F)(Cl)[C@H](Cn2cnc3c(Cl)ncnc32)O1
InChIInChI=1S/C11H14Cl2FN4O11P3/c12-9-8-10(16-4-15-9)18(5-17-8)2-7-11(13,14)1-6(27-7)3-26-31(22,23)29-32(24,25)28-30(19,20)21/h4-7H,1-3H2,(H,22,23)(H,24,25)(H2,19,20,21)/t6-,7-,11-/m0/s1
InChIKeyBSUKWSGCVCFMDF-HFJPGXAFSA-N
MW561.08 g/mol
LogP1.89
Rot. Bonds9

About [[(2S,4R,5S)-4-chloro-5-[(6-chloropurin-9-yl)methyl]-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2S,4R,5S)-4-chloro-5-[(6-chloropurin-9-yl)methyl]-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 144853859) has the molecular formula C11H14Cl2FN4O11P3 and a molecular weight of 561.08 g/mol. Its IUPAC name is [[(2S,4R,5S)-4-chloro-5-[(6-chloropurin-9-yl)methyl]-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(2S,4R,5S)-4-chloro-5-[(6-chloropurin-9-yl)methyl]-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID144853859
Molecular FormulaC11H14Cl2FN4O11P3
Molecular Weight561.08 g/mol
Exact Mass559.92
IUPAC Name[[(2S,4R,5S)-4-chloro-5-[(6-chloropurin-9-yl)methyl]-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESO=P(O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]1C[C@@](F)(Cl)[C@H](Cn2cnc3c(Cl)ncnc32)O1
InChIInChI=1S/C11H14Cl2FN4O11P3/c12-9-8-10(16-4-15-9)18(5-17-8)2-7-11(13,14)1-6(27-7)3-26-31(22,23)29-32(24,25)28-30(19,20)21/h4-7H,1-3H2,(H,22,23)(H,24,25)(H2,19,20,21)/t6-,7-,11-/m0/s1
InChIKeyBSUKWSGCVCFMDF-HFJPGXAFSA-N
XLogP1.89
TPSA212.65 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.08
LogP ≤ 51.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[[(2R,3S,5R)-5-[(6-aminopurin-9-yl)methyl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 138660451
[[5-(2-amino-6-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 123616314
[[5-(6-aminopurin-9-yl)-4-chlorooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 123625200
CID 131872177
CID 131872177
sodium [[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 46176227
[[(2S,5R)-5-[(6-aminopurin-9-yl)methyl]-3-methylpyrrolidin-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 166711719
[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 173002973
[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;tris(N,N-diethylethanamine)
CID 175689226
[[(2R,3S,4R,5R)-4-amino-5-(6-aminopurin-9-yl)-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 87194317
[[(1R,4R)-4-(6-aminopurin-9-yl)-3,3-dimethylcyclopentyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 166711791
[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-diphosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 174305704
[[(2Z)-2-[(6-aminopurin-9-yl)methylidene]cyclopropyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 3011615

Frequently Asked Questions

What is the IUPAC name of [[(2S,4R,5S)-4-chloro-5-[(6-chloropurin-9-yl)methyl]-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[(2S,4R,5S)-4-chloro-5-[(6-chloropurin-9-yl)methyl]-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 144853859) is [[(2S,4R,5S)-4-chloro-5-[(6-chloropurin-9-yl)methyl]-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[(2S,4R,5S)-4-chloro-5-[(6-chloropurin-9-yl)methyl]-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[(2S,4R,5S)-4-chloro-5-[(6-chloropurin-9-yl)methyl]-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is O=P(O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]1C[C@@](F)(Cl)[C@H](Cn2cnc3c(Cl)ncnc32)O1.
What is the InChIKey of [[(2S,4R,5S)-4-chloro-5-[(6-chloropurin-9-yl)methyl]-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is BSUKWSGCVCFMDF-HFJPGXAFSA-N. The full InChI is InChI=1S/C11H14Cl2FN4O11P3/c12-9-8-10(16-4-15-9)18(5-17-8)2-7-11(13,14)1-6(27-7)3-26-31(22,23)29-32(24,25)28-30(19,20)21/h4-7H,1-3H2,(H,22,23)(H,24,25)(H2,19,20,21)/t6-,7-,11-/m0/s1.
What are the key properties of [[(2S,4R,5S)-4-chloro-5-[(6-chloropurin-9-yl)methyl]-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[(2S,4R,5S)-4-chloro-5-[(6-chloropurin-9-yl)methyl]-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 561.08 g/mol, XLogP of 1.89, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2S,4R,5S)-4-chloro-5-[(6-chloropurin-9-yl)methyl]-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 144853859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).