[[5-(4-amino-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C12H18ClN4O12P3 — CID 123598874

About [[5-(4-amino-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[5-(4-amino-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 123598874) has the molecular formula C12H18ClN4O12P3 and a molecular weight of 538.67 g/mol. Its IUPAC name is [[5-(4-amino-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[5-(4-amino-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 123598874
• Molecular Formula: C12H18ClN4O12P3
• Molecular Weight: 538.67 g/mol
• Exact Mass: 537.98
• IUPAC Name: [[5-(4-amino-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: CC1(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)OC(n2ccc3c(N)nc(Cl)nc32)CC1O
• InChI: InChI=1S/C12H18ClN4O12P3/c1-12(5-26-31(22,23)29-32(24,25)28-30(19,20)21)7(18)4-8(27-12)17-3-2-6-9(14)15-11(13)16-10(6)17/h2-3,7-8,18H,4-5H2,1H3,(H,22,23)(H,24,25)(H2,14,15,16)(H2,19,20,21)
• InChIKey: FCEMNJRNAUMPRY-UHFFFAOYSA-N
• XLogP: 1.05
• TPSA: 246.01 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	538.67
LogP ≤ 5	1.05
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [[5-(4-amino-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 123598874) is [[5-(4-amino-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

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

The canonical SMILES for [[5-(4-amino-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is CC1(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)OC(n2ccc3c(N)nc(Cl)nc32)CC1O.

What is the InChIKey of [[5-(4-amino-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is FCEMNJRNAUMPRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN4O12P3/c1-12(5-26-31(22,23)29-32(24,25)28-30(19,20)21)7(18)4-8(27-12)17-3-2-6-9(14)15-11(13)16-10(6)17/h2-3,7-8,18H,4-5H2,1H3,(H,22,23)(H,24,25)(H2,14,15,16)(H2,19,20,21).

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

[[5-(4-amino-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 538.67 g/mol, XLogP of 1.05, 8 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [[5-(4-amino-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 123598874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).