[[5-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C14H19N4O12P3 — CID 123855611

IUPAC[[5-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESC#CC1(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)OC(n2cc(C)c3c(N)ncnc32)CC1O
InChIInChI=1S/C14H19N4O12P3/c1-3-14(6-27-32(23,24)30-33(25,26)29-31(20,21)22)9(19)4-10(28-14)18-5-8(2)11-12(15)16-7-17-13(11)18/h1,5,7,9-10,19H,4,6H2,2H3,(H,23,24)(H,25,26)(H2,15,16,17)(H2,20,21,22)
InChIKeyVPIVGEISISSVHR-UHFFFAOYSA-N
MW528.24 g/mol
LogP0.32
Rot. Bonds8

About [[5-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[5-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 123855611) has the molecular formula C14H19N4O12P3 and a molecular weight of 528.24 g/mol. Its IUPAC name is [[5-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[5-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID123855611
Molecular FormulaC14H19N4O12P3
Molecular Weight528.24 g/mol
Exact Mass528.02
IUPAC Name[[5-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESC#CC1(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)OC(n2cc(C)c3c(N)ncnc32)CC1O
InChIInChI=1S/C14H19N4O12P3/c1-3-14(6-27-32(23,24)30-33(25,26)29-31(20,21)22)9(19)4-10(28-14)18-5-8(2)11-12(15)16-7-17-13(11)18/h1,5,7,9-10,19H,4,6H2,2H3,(H,23,24)(H,25,26)(H2,15,16,17)(H2,20,21,22)
InChIKeyVPIVGEISISSVHR-UHFFFAOYSA-N
XLogP0.32
TPSA246.01 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500528.24
LogP ≤ 50.32
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[[(2R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 118392969
[[(2R,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 91126731
(2R,3S,5R)-5-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbaldehyde
CID 131965797
[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-ethyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 86575650
[[5-(6-aminopurin-9-yl)-2-ethynyl-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 123951451
[[(2S,3S,4R,5R)-5-(4-amino-5-cyanopyrrolo[2,3-d]pyrimidin-7-yl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 138702574
benzyl (2S)-2-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 166551552
(2R,3S)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2-(2-deuterioethynyl)-2-(hydroxymethyl)oxolan-3-ol
CID 140899362
[(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 142797271
[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-formyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 167277411
[[(2R,3S,5R)-5-(4-amino-5-nitropyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 101156092
ethyl 2-[5-[4-amino-7-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-ynoylamino]oxyacetate
CID 59336639

Frequently Asked Questions

What is the IUPAC name of [[5-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[5-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 123855611) is [[5-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[5-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[5-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is C#CC1(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)OC(n2cc(C)c3c(N)ncnc32)CC1O.
What is the InChIKey of [[5-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is VPIVGEISISSVHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N4O12P3/c1-3-14(6-27-32(23,24)30-33(25,26)29-31(20,21)22)9(19)4-10(28-14)18-5-8(2)11-12(15)16-7-17-13(11)18/h1,5,7,9-10,19H,4,6H2,2H3,(H,23,24)(H,25,26)(H2,15,16,17)(H2,20,21,22).
What are the key properties of [[5-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[5-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 528.24 g/mol, XLogP of 0.32, 8 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 123855611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).