[(1R,3R,4R,5R)-3-(4-amino-2-oxopyrimidin-1-yl)-1-(chloromethyl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate

C10H14ClFN3O13P3 — CID 126723858

IUPAC[(1R,3R,4R,5R)-3-(4-amino-2-oxopyrimidin-1-yl)-1-(chloromethyl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
SMILESNc1ccn([C@@H]2O[C@]3(CCl)C(OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@]3(O)[C@H]2F)c(=O)n1
InChIInChI=1S/C10H14ClFN3O13P3/c11-3-9-7(26-30(21,22)28-31(23,24)27-29(18,19)20)10(9,17)5(12)6(25-9)15-2-1-4(13)14-8(15)16/h1-2,5-7,17H,3H2,(H,21,22)(H,23,24)(H2,13,14,16)(H2,18,19,20)/t5-,6+,7?,9+,10+/m0/s1
InChIKeyBPJIUWJRTCVEIJ-DYQCCTJLSA-N
MW531.60 g/mol
LogP-0.87
Rot. Bonds8

About [(1R,3R,4R,5R)-3-(4-amino-2-oxopyrimidin-1-yl)-1-(chloromethyl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate

[(1R,3R,4R,5R)-3-(4-amino-2-oxopyrimidin-1-yl)-1-(chloromethyl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate (PubChem CID 126723858) has the molecular formula C10H14ClFN3O13P3 and a molecular weight of 531.60 g/mol. Its IUPAC name is [(1R,3R,4R,5R)-3-(4-amino-2-oxopyrimidin-1-yl)-1-(chloromethyl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate.

Molecular Properties

Compound Name[(1R,3R,4R,5R)-3-(4-amino-2-oxopyrimidin-1-yl)-1-(chloromethyl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
PubChem CID126723858
Molecular FormulaC10H14ClFN3O13P3
Molecular Weight531.60 g/mol
Exact Mass530.94
IUPAC Name[(1R,3R,4R,5R)-3-(4-amino-2-oxopyrimidin-1-yl)-1-(chloromethyl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
SMILESNc1ccn([C@@H]2O[C@]3(CCl)C(OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@]3(O)[C@H]2F)c(=O)n1
InChIInChI=1S/C10H14ClFN3O13P3/c11-3-9-7(26-30(21,22)28-31(23,24)27-29(18,19)20)10(9,17)5(12)6(25-9)15-2-1-4(13)14-8(15)16/h1-2,5-7,17H,3H2,(H,21,22)(H,23,24)(H2,13,14,16)(H2,18,19,20)/t5-,6+,7?,9+,10+/m0/s1
InChIKeyBPJIUWJRTCVEIJ-DYQCCTJLSA-N
XLogP-0.87
TPSA250.19 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500531.60
LogP ≤ 5-0.87
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(1R,3R,4R,5R)-3-(4-amino-2-oxopyrimidin-1-yl)-1-(chloromethyl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate with MolForge

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Related Compounds

[(1R,3R,4S,5S)-3-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-5-hydroxy-1-(methylsulfanylmethyl)-2-oxabicyclo[3.1.0]hexan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 139513621
[[3-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-5-hydroxy-6-(2-methylpropyl)-2-oxabicyclo[3.1.0]hexan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 123187633
4-amino-1-[6-(2-amino-3-methylbutoxy)-1-(chloromethyl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]pyrimidin-2-one
CID 138526618
[(1R,3R,4R,5R)-3-(2,4-dioxopyrimidin-1-yl)-1-ethyl-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 155070087
[(2R,3R,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 118595882
[(1R,3R,5R)-3-(4-amino-2-oxopyrimidin-1-yl)-1-ethyl-4,4-difluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 147405644
[[(2S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-2-(fluoromethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 118019469
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
[[(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
[2-[5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]-1-sulfanylpropyl]-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid
CID 123516656
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
[(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

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,4R,5R)-3-(4-amino-2-oxopyrimidin-1-yl)-1-(chloromethyl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate?
The IUPAC name of [(1R,3R,4R,5R)-3-(4-amino-2-oxopyrimidin-1-yl)-1-(chloromethyl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate (CID 126723858) is [(1R,3R,4R,5R)-3-(4-amino-2-oxopyrimidin-1-yl)-1-(chloromethyl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate.
What is the SMILES notation for [(1R,3R,4R,5R)-3-(4-amino-2-oxopyrimidin-1-yl)-1-(chloromethyl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate?
The canonical SMILES for [(1R,3R,4R,5R)-3-(4-amino-2-oxopyrimidin-1-yl)-1-(chloromethyl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate is Nc1ccn([C@@H]2O[C@]3(CCl)C(OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@]3(O)[C@H]2F)c(=O)n1.
What is the InChIKey of [(1R,3R,4R,5R)-3-(4-amino-2-oxopyrimidin-1-yl)-1-(chloromethyl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate?
The InChIKey is BPJIUWJRTCVEIJ-DYQCCTJLSA-N. The full InChI is InChI=1S/C10H14ClFN3O13P3/c11-3-9-7(26-30(21,22)28-31(23,24)27-29(18,19)20)10(9,17)5(12)6(25-9)15-2-1-4(13)14-8(15)16/h1-2,5-7,17H,3H2,(H,21,22)(H,23,24)(H2,13,14,16)(H2,18,19,20)/t5-,6+,7?,9+,10+/m0/s1.
What are the key properties of [(1R,3R,4R,5R)-3-(4-amino-2-oxopyrimidin-1-yl)-1-(chloromethyl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate?
[(1R,3R,4R,5R)-3-(4-amino-2-oxopyrimidin-1-yl)-1-(chloromethyl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate has a molecular weight of 531.60 g/mol, XLogP of -0.87, 8 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,4R,5R)-3-(4-amino-2-oxopyrimidin-1-yl)-1-(chloromethyl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate is sourced from PubChem (CID 126723858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).