[[(2S,3S,4R,5R)-4-ethynyl-2,4-difluoro-3-hydroxy-5-(2-imino-6-oxo-5H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C12H14F2N5O13P3 — CID 155922385

IUPAC[[(2S,3S,4R,5R)-4-ethynyl-2,4-difluoro-3-hydroxy-5-(2-imino-6-oxo-5H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILES[H]/N=C1/N=C2C(N=CN2[C@@H]2O[C@](F)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@]2(F)C#C)C(=O)N1
InChIInChI=1S/C12H14F2N5O13P3/c1-2-11(13)8(21)12(14,3-29-34(25,26)32-35(27,28)31-33(22,23)24)30-9(11)19-4-16-5-6(19)17-10(15)18-7(5)20/h1,4-5,8-9,21H,3H2,(H,25,26)(H,27,28)(H2,15,18,20)(H2,22,23,24)/t5?,8-,9+,11+,12+/m0/s1
InChIKeyGXWMCQHPIVWLCS-NSAFPCEHSA-N
MW567.18 g/mol
LogP-1.77
Rot. Bonds8

About [[(2S,3S,4R,5R)-4-ethynyl-2,4-difluoro-3-hydroxy-5-(2-imino-6-oxo-5H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2S,3S,4R,5R)-4-ethynyl-2,4-difluoro-3-hydroxy-5-(2-imino-6-oxo-5H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 155922385) has the molecular formula C12H14F2N5O13P3 and a molecular weight of 567.18 g/mol. Its IUPAC name is [[(2S,3S,4R,5R)-4-ethynyl-2,4-difluoro-3-hydroxy-5-(2-imino-6-oxo-5H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(2S,3S,4R,5R)-4-ethynyl-2,4-difluoro-3-hydroxy-5-(2-imino-6-oxo-5H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID155922385
Molecular FormulaC12H14F2N5O13P3
Molecular Weight567.18 g/mol
Exact Mass566.98
IUPAC Name[[(2S,3S,4R,5R)-4-ethynyl-2,4-difluoro-3-hydroxy-5-(2-imino-6-oxo-5H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILES[H]/N=C1/N=C2C(N=CN2[C@@H]2O[C@](F)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@]2(F)C#C)C(=O)N1
InChIInChI=1S/C12H14F2N5O13P3/c1-2-11(13)8(21)12(14,3-29-34(25,26)32-35(27,28)31-33(22,23)24)30-9(11)19-4-16-5-6(19)17-10(15)18-7(5)20/h1,4-5,8-9,21H,3H2,(H,25,26)(H,27,28)(H2,15,18,20)(H2,22,23,24)/t5?,8-,9+,11+,12+/m0/s1
InChIKeyGXWMCQHPIVWLCS-NSAFPCEHSA-N
XLogP-1.77
TPSA270.19 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500567.18
LogP ≤ 5-1.77
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [[(2S,3S,4R,5R)-4-ethynyl-2,4-difluoro-3-hydroxy-5-(2-imino-6-oxo-5H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [[(2S,3S,4R,5R)-4-ethynyl-2,4-difluoro-3-hydroxy-5-(2-imino-6-oxo-5H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[(2S,3S,4R,5R)-4-ethynyl-2,4-difluoro-3-hydroxy-5-(2-imino-6-oxo-5H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 155922385) is [[(2S,3S,4R,5R)-4-ethynyl-2,4-difluoro-3-hydroxy-5-(2-imino-6-oxo-5H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[(2S,3S,4R,5R)-4-ethynyl-2,4-difluoro-3-hydroxy-5-(2-imino-6-oxo-5H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[(2S,3S,4R,5R)-4-ethynyl-2,4-difluoro-3-hydroxy-5-(2-imino-6-oxo-5H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is [H]/N=C1/N=C2C(N=CN2[C@@H]2O[C@](F)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@]2(F)C#C)C(=O)N1.
What is the InChIKey of [[(2S,3S,4R,5R)-4-ethynyl-2,4-difluoro-3-hydroxy-5-(2-imino-6-oxo-5H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is GXWMCQHPIVWLCS-NSAFPCEHSA-N. The full InChI is InChI=1S/C12H14F2N5O13P3/c1-2-11(13)8(21)12(14,3-29-34(25,26)32-35(27,28)31-33(22,23)24)30-9(11)19-4-16-5-6(19)17-10(15)18-7(5)20/h1,4-5,8-9,21H,3H2,(H,25,26)(H,27,28)(H2,15,18,20)(H2,22,23,24)/t5?,8-,9+,11+,12+/m0/s1.
What are the key properties of [[(2S,3S,4R,5R)-4-ethynyl-2,4-difluoro-3-hydroxy-5-(2-imino-6-oxo-5H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[(2S,3S,4R,5R)-4-ethynyl-2,4-difluoro-3-hydroxy-5-(2-imino-6-oxo-5H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 567.18 g/mol, XLogP of -1.77, 8 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2S,3S,4R,5R)-4-ethynyl-2,4-difluoro-3-hydroxy-5-(2-imino-6-oxo-5H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 155922385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).