[[5-[4-amino-5-(furan-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C15H19N4O14P3 — CID 75292986

About [[5-[4-amino-5-(furan-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[5-[4-amino-5-(furan-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 75292986) has the molecular formula C15H19N4O14P3 and a molecular weight of 572.25 g/mol. Its IUPAC name is [[5-[4-amino-5-(furan-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[5-[4-amino-5-(furan-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 75292986
• Molecular Formula: C15H19N4O14P3
• Molecular Weight: 572.25 g/mol
• Exact Mass: 572.01
• IUPAC Name: [[5-[4-amino-5-(furan-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: Nc1ncnc2c1c(-c1ccoc1)cn2C1OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)C1O
• InChI: InChI=1S/C15H19N4O14P3/c16-13-10-8(7-1-2-29-4-7)3-19(14(10)18-6-17-13)15-12(21)11(20)9(31-15)5-30-35(25,26)33-36(27,28)32-34(22,23)24/h1-4,6,9,11-12,15,20-21H,5H2,(H,25,26)(H,27,28)(H2,16,17,18)(H2,22,23,24)
• InChIKey: JDMSEPJNXMPRAZ-UHFFFAOYSA-N
• XLogP: 0.24
• TPSA: 279.38 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	572.25
LogP ≤ 5	0.24
H-Bond Donors ≤ 5	7
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-(furan-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[5-[4-amino-5-(furan-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 75292986) is [[5-[4-amino-5-(furan-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

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

The canonical SMILES for [[5-[4-amino-5-(furan-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is Nc1ncnc2c1c(-c1ccoc1)cn2C1OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)C1O.

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

The InChIKey is JDMSEPJNXMPRAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N4O14P3/c16-13-10-8(7-1-2-29-4-7)3-19(14(10)18-6-17-13)15-12(21)11(20)9(31-15)5-30-35(25,26)33-36(27,28)32-34(22,23)24/h1-4,6,9,11-12,15,20-21H,5H2,(H,25,26)(H,27,28)(H2,16,17,18)(H2,22,23,24).

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

[[5-[4-amino-5-(furan-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 572.25 g/mol, XLogP of 0.24, 9 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [[5-[4-amino-5-(furan-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 75292986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).