[[5-[4-amino-5-(1H-pyrazol-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C15H21N6O13P3 — CID 75166418

About [[5-[4-amino-5-(1H-pyrazol-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[5-[4-amino-5-(1H-pyrazol-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 75166418) has the molecular formula C15H21N6O13P3 and a molecular weight of 586.28 g/mol. Its IUPAC name is [[5-[4-amino-5-(1H-pyrazol-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[5-[4-amino-5-(1H-pyrazol-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 75166418
• Molecular Formula: C15H21N6O13P3
• Molecular Weight: 586.28 g/mol
• Exact Mass: 586.04
• IUPAC Name: [[5-[4-amino-5-(1H-pyrazol-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: CC1(O)C(O)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)OC1n1cc(-c2ccn[nH]2)c2c(N)ncnc21
• InChI: InChI=1S/C15H21N6O13P3/c1-15(23)11(22)9(5-31-36(27,28)34-37(29,30)33-35(24,25)26)32-14(15)21-4-7(8-2-3-19-20-8)10-12(16)17-6-18-13(10)21/h2-4,6,9,11,14,22-23H,5H2,1H3,(H,19,20)(H,27,28)(H,29,30)(H2,16,17,18)(H2,24,25,26)
• InChIKey: QBIHFKIFLHGTEO-UHFFFAOYSA-N
• XLogP: -0.24
• TPSA: 294.92 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	586.28
LogP ≤ 5	-0.24
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[5-[4-amino-5-(1H-pyrazol-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[5-[4-amino-5-(1H-pyrazol-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 75166418) is [[5-[4-amino-5-(1H-pyrazol-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[5-[4-amino-5-(1H-pyrazol-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[5-[4-amino-5-(1H-pyrazol-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is CC1(O)C(O)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)OC1n1cc(-c2ccn[nH]2)c2c(N)ncnc21.

What is the InChIKey of [[5-[4-amino-5-(1H-pyrazol-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is QBIHFKIFLHGTEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N6O13P3/c1-15(23)11(22)9(5-31-36(27,28)34-37(29,30)33-35(24,25)26)32-14(15)21-4-7(8-2-3-19-20-8)10-12(16)17-6-18-13(10)21/h2-4,6,9,11,14,22-23H,5H2,1H3,(H,19,20)(H,27,28)(H,29,30)(H2,16,17,18)(H2,24,25,26).

What are the key properties of [[5-[4-amino-5-(1H-pyrazol-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[5-[4-amino-5-(1H-pyrazol-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 586.28 g/mol, XLogP of -0.24, 9 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [[5-[4-amino-5-(1H-pyrazol-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 75166418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).