[[(2R,3R,4R,5R)-2-(chloromethyl)-5-(2,6-diamino-4,5-dihydropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C11H19ClFN6O12P3 — CID 71761562

IUPAC[[(2R,3R,4R,5R)-2-(chloromethyl)-5-(2,6-diamino-4,5-dihydropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESNC1=NC2C(N=CN2[C@@H]2O[C@](CCl)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2F)C(N)=N1
InChIInChI=1S/C11H19ClFN6O12P3/c12-1-11(2-28-33(24,25)31-34(26,27)30-32(21,22)23)6(20)4(13)9(29-11)19-3-16-5-7(14)17-10(15)18-8(5)19/h3-6,8-9,20H,1-2H2,(H,24,25)(H,26,27)(H2,21,22,23)(H4,14,15,17,18)/t4-,5?,6+,8?,9-,11-/m1/s1
InChIKeyFRNLLCFXSIZBPP-SOUDLAKISA-N
MW574.68 g/mol
LogP-1.91
Rot. Bonds9

About [[(2R,3R,4R,5R)-2-(chloromethyl)-5-(2,6-diamino-4,5-dihydropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,3R,4R,5R)-2-(chloromethyl)-5-(2,6-diamino-4,5-dihydropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 71761562) has the molecular formula C11H19ClFN6O12P3 and a molecular weight of 574.68 g/mol. Its IUPAC name is [[(2R,3R,4R,5R)-2-(chloromethyl)-5-(2,6-diamino-4,5-dihydropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(2R,3R,4R,5R)-2-(chloromethyl)-5-(2,6-diamino-4,5-dihydropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID71761562
Molecular FormulaC11H19ClFN6O12P3
Molecular Weight574.68 g/mol
Exact Mass573.99
IUPAC Name[[(2R,3R,4R,5R)-2-(chloromethyl)-5-(2,6-diamino-4,5-dihydropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESNC1=NC2C(N=CN2[C@@H]2O[C@](CCl)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2F)C(N)=N1
InChIInChI=1S/C11H19ClFN6O12P3/c12-1-11(2-28-33(24,25)31-34(26,27)30-32(21,22)23)6(20)4(13)9(29-11)19-3-16-5-7(14)17-10(15)18-8(5)19/h3-6,8-9,20H,1-2H2,(H,24,25)(H,26,27)(H2,21,22,23)(H4,14,15,17,18)/t4-,5?,6+,8?,9-,11-/m1/s1
InChIKeyFRNLLCFXSIZBPP-SOUDLAKISA-N
XLogP-1.91
TPSA281.64 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500574.68
LogP ≤ 5-1.91
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

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,3R,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 118595882
[[(2R,4S,5R)-5-(6-amino-4,5-dihydropurin-9-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 89495429
[[(2R,3R,4R,5R)-5-(6-amino-2-oxo-1H-pyrimidin-5-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 122507600
[[(2R,3R,4S,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(bromomethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 121430179
[[(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
[[(2R,3S,5R)-5-[(4-amino-5-fluoro-2-oxopyrimidin-1-yl)methyl]-2-(chloromethyl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 170220548
[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 71621354
[[(2R,3S,4S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 121429284
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
[[(2R,3S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-3-hydroxy-3H-furan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 121429158
[[(2S,3S,4S,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-2-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 137482252
[[(2R)-5-(4-amino-5-fluoro-2-sulfanylidenepyrimidin-1-yl)-2-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 139542813

Frequently Asked Questions

What is the IUPAC name of [[(2R,3R,4R,5R)-2-(chloromethyl)-5-(2,6-diamino-4,5-dihydropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[(2R,3R,4R,5R)-2-(chloromethyl)-5-(2,6-diamino-4,5-dihydropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 71761562) is [[(2R,3R,4R,5R)-2-(chloromethyl)-5-(2,6-diamino-4,5-dihydropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[(2R,3R,4R,5R)-2-(chloromethyl)-5-(2,6-diamino-4,5-dihydropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[(2R,3R,4R,5R)-2-(chloromethyl)-5-(2,6-diamino-4,5-dihydropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is NC1=NC2C(N=CN2[C@@H]2O[C@](CCl)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2F)C(N)=N1.
What is the InChIKey of [[(2R,3R,4R,5R)-2-(chloromethyl)-5-(2,6-diamino-4,5-dihydropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is FRNLLCFXSIZBPP-SOUDLAKISA-N. The full InChI is InChI=1S/C11H19ClFN6O12P3/c12-1-11(2-28-33(24,25)31-34(26,27)30-32(21,22)23)6(20)4(13)9(29-11)19-3-16-5-7(14)17-10(15)18-8(5)19/h3-6,8-9,20H,1-2H2,(H,24,25)(H,26,27)(H2,21,22,23)(H4,14,15,17,18)/t4-,5?,6+,8?,9-,11-/m1/s1.
What are the key properties of [[(2R,3R,4R,5R)-2-(chloromethyl)-5-(2,6-diamino-4,5-dihydropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[(2R,3R,4R,5R)-2-(chloromethyl)-5-(2,6-diamino-4,5-dihydropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 574.68 g/mol, XLogP of -1.91, 9 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3R,4R,5R)-2-(chloromethyl)-5-(2,6-diamino-4,5-dihydropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 71761562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).