[5-[4-amino-5-(furan-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

C15H17N4O8P — CID 75292990

About [5-[4-amino-5-(furan-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

[5-[4-amino-5-(furan-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 75292990) has the molecular formula C15H17N4O8P and a molecular weight of 412.30 g/mol. Its IUPAC name is [5-[4-amino-5-(furan-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

• Compound Name: [5-[4-amino-5-(furan-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
• PubChem CID: 75292990
• Molecular Formula: C15H17N4O8P
• Molecular Weight: 412.30 g/mol
• Exact Mass: 412.08
• IUPAC Name: [5-[4-amino-5-(furan-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
• SMILES: Nc1ncnc2c1c(-c1ccco1)cn2C1OC(COP(=O)(O)O)C(O)C1O
• InChI: InChI=1S/C15H17N4O8P/c16-13-10-7(8-2-1-3-25-8)4-19(14(10)18-6-17-13)15-12(21)11(20)9(27-15)5-26-28(22,23)24/h1-4,6,9,11-12,15,20-21H,5H2,(H2,16,17,18)(H2,22,23,24)
• InChIKey: XSGBWGJEMZSPTI-UHFFFAOYSA-N
• XLogP: 0.00
• TPSA: 186.32 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.30
LogP ≤ 5	0.00
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

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-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?

The IUPAC name of [5-[4-amino-5-(furan-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (CID 75292990) is [5-[4-amino-5-(furan-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate.

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

The canonical SMILES for [5-[4-amino-5-(furan-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate is Nc1ncnc2c1c(-c1ccco1)cn2C1OC(COP(=O)(O)O)C(O)C1O.

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

The InChIKey is XSGBWGJEMZSPTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N4O8P/c16-13-10-7(8-2-1-3-25-8)4-19(14(10)18-6-17-13)15-12(21)11(20)9(27-15)5-26-28(22,23)24/h1-4,6,9,11-12,15,20-21H,5H2,(H2,16,17,18)(H2,22,23,24).

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

[5-[4-amino-5-(furan-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 412.30 g/mol, XLogP of 0.00, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[4-amino-5-(furan-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 75292990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).