[(2R,3R,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate

C10H15ClFN3O10P2 — CID 118595882

IUPAC[(2R,3R,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
SMILESNc1ccn(C2O[C@](CCl)(COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2F)c(=O)n1
InChIInChI=1S/C10H15ClFN3O10P2/c11-3-10(4-23-27(21,22)25-26(18,19)20)7(16)6(12)8(24-10)15-2-1-5(13)14-9(15)17/h1-2,6-8,16H,3-4H2,(H,21,22)(H2,13,14,17)(H2,18,19,20)/t6-,7+,8?,10-/m1/s1
InChIKeyOKKQQQHBBOZIJY-KIUGWDQWSA-N
MW453.64 g/mol
LogP-0.74
Rot. Bonds7

About [(2R,3R,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate

[(2R,3R,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate (PubChem CID 118595882) has the molecular formula C10H15ClFN3O10P2 and a molecular weight of 453.64 g/mol. Its IUPAC name is [(2R,3R,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate.

Molecular Properties

Compound Name[(2R,3R,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
PubChem CID118595882
Molecular FormulaC10H15ClFN3O10P2
Molecular Weight453.64 g/mol
Exact Mass452.99
IUPAC Name[(2R,3R,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
SMILESNc1ccn(C2O[C@](CCl)(COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2F)c(=O)n1
InChIInChI=1S/C10H15ClFN3O10P2/c11-3-10(4-23-27(21,22)25-26(18,19)20)7(16)6(12)8(24-10)15-2-1-5(13)14-9(15)17/h1-2,6-8,16H,3-4H2,(H,21,22)(H2,13,14,17)(H2,18,19,20)/t6-,7+,8?,10-/m1/s1
InChIKeyOKKQQQHBBOZIJY-KIUGWDQWSA-N
XLogP-0.74
TPSA203.66 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.64
LogP ≤ 5-0.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]propan-2-yl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid
CID 118489690
[[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-hydroxy-3-nitrosooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 118612365
4-amino-1-[5-(chloromethyl)-5-(2-dimethoxyphosphorylethyl)-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one
CID 123684767
[[(2R,3S,4S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 121429284
[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethenyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 71622237
[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-cyclopropyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 71761527
[[(2R,3R,4R,5R)-2-(aminomethyl)-5-(4-amino-2-oxopyrimidin-1-yl)-3-ethenyl-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 144767243
[(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl 2-propylpentanoate
CID 178041249
2-[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]ethenyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid
CID 123862028
[(Z)-2-[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]-1-fluoroprop-1-enyl]-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid
CID 153247164
[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(fluoromethyl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 118612394
2-[[5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-methylpropanal
CID 123364261

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate?
The IUPAC name of [(2R,3R,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate (CID 118595882) is [(2R,3R,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate.
What is the SMILES notation for [(2R,3R,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate?
The canonical SMILES for [(2R,3R,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate is Nc1ccn(C2O[C@](CCl)(COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2F)c(=O)n1.
What is the InChIKey of [(2R,3R,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate?
The InChIKey is OKKQQQHBBOZIJY-KIUGWDQWSA-N. The full InChI is InChI=1S/C10H15ClFN3O10P2/c11-3-10(4-23-27(21,22)25-26(18,19)20)7(16)6(12)8(24-10)15-2-1-5(13)14-9(15)17/h1-2,6-8,16H,3-4H2,(H,21,22)(H2,13,14,17)(H2,18,19,20)/t6-,7+,8?,10-/m1/s1.
What are the key properties of [(2R,3R,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate?
[(2R,3R,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate has a molecular weight of 453.64 g/mol, XLogP of -0.74, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate is sourced from PubChem (CID 118595882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).