[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C12H17FN5O14P3 — CID 155922382

IUPAC[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESC#C[C@]1(O)[C@H](N2C=NC3C(=O)NC(N)=NC32)O[C@](F)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H]1O
InChIInChI=1S/C12H17FN5O14P3/c1-2-11(21)8(20)12(13,3-29-34(25,26)32-35(27,28)31-33(22,23)24)30-9(11)18-4-15-5-6(18)16-10(14)17-7(5)19/h1,4-6,8-9,20-21H,3H2,(H,25,26)(H,27,28)(H2,22,23,24)(H3,14,16,17,19)/t5?,6?,8-,9+,11+,12+/m0/s1
InChIKeyNALGRJCFAVUQKL-MHDFXQBISA-N
MW567.21 g/mol
LogP-3.44
Rot. Bonds8

About [[(2S,3S,4R,5R)-5-(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 155922382) has the molecular formula C12H17FN5O14P3 and a molecular weight of 567.21 g/mol. Its IUPAC name is [[(2S,3S,4R,5R)-5-(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID155922382
Molecular FormulaC12H17FN5O14P3
Molecular Weight567.21 g/mol
Exact Mass567.00
IUPAC Name[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESC#C[C@]1(O)[C@H](N2C=NC3C(=O)NC(N)=NC32)O[C@](F)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H]1O
InChIInChI=1S/C12H17FN5O14P3/c1-2-11(21)8(20)12(13,3-29-34(25,26)32-35(27,28)31-33(22,23)24)30-9(11)18-4-15-5-6(18)16-10(14)17-7(5)19/h1,4-6,8-9,20-21H,3H2,(H,25,26)(H,27,28)(H2,22,23,24)(H3,14,16,17,19)/t5?,6?,8-,9+,11+,12+/m0/s1
InChIKeyNALGRJCFAVUQKL-MHDFXQBISA-N
XLogP-3.44
TPSA292.59 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500567.21
LogP ≤ 5-3.44
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[(2S,3S,4R,5R)-5-(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[(2S,3S,4R,5R)-5-(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 155922382) is [[(2S,3S,4R,5R)-5-(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[(2S,3S,4R,5R)-5-(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[(2S,3S,4R,5R)-5-(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is C#C[C@]1(O)[C@H](N2C=NC3C(=O)NC(N)=NC32)O[C@](F)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H]1O.
What is the InChIKey of [[(2S,3S,4R,5R)-5-(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is NALGRJCFAVUQKL-MHDFXQBISA-N. The full InChI is InChI=1S/C12H17FN5O14P3/c1-2-11(21)8(20)12(13,3-29-34(25,26)32-35(27,28)31-33(22,23)24)30-9(11)18-4-15-5-6(18)16-10(14)17-7(5)19/h1,4-6,8-9,20-21H,3H2,(H,25,26)(H,27,28)(H2,22,23,24)(H3,14,16,17,19)/t5?,6?,8-,9+,11+,12+/m0/s1.
What are the key properties of [[(2S,3S,4R,5R)-5-(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 567.21 g/mol, XLogP of -3.44, 8 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2S,3S,4R,5R)-5-(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 155922382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).