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

C11H16N5O4P — CID 73038113

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

[5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidin-2-yl]methyl dihydrogen phosphate (PubChem CID 73038113) has the molecular formula C11H16N5O4P and a molecular weight of 313.25 g/mol. Its IUPAC name is [5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidin-2-yl]methyl dihydrogen phosphate.

Molecular Properties

• Compound Name: [5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidin-2-yl]methyl dihydrogen phosphate
• PubChem CID: 73038113
• Molecular Formula: C11H16N5O4P
• Molecular Weight: 313.25 g/mol
• Exact Mass: 313.09
• IUPAC Name: [5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidin-2-yl]methyl dihydrogen phosphate
• SMILES: Nc1ncnc2c(C3CCC(COP(=O)(O)O)N3)c[nH]c12
• InChI: InChI=1S/C11H16N5O4P/c12-11-10-9(14-5-15-11)7(3-13-10)8-2-1-6(16-8)4-20-21(17,18)19/h3,5-6,8,13,16H,1-2,4H2,(H2,12,14,15)(H2,17,18,19)
• InChIKey: FVSDMQWUYJBHAX-UHFFFAOYSA-N
• XLogP: 0.44
• TPSA: 146.38 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	313.25
LogP ≤ 5	0.44
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidin-2-yl]methyl dihydrogen phosphate?

The IUPAC name of [5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidin-2-yl]methyl dihydrogen phosphate (CID 73038113) is [5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidin-2-yl]methyl dihydrogen phosphate.

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

The canonical SMILES for [5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidin-2-yl]methyl dihydrogen phosphate is Nc1ncnc2c(C3CCC(COP(=O)(O)O)N3)c[nH]c12.

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

The InChIKey is FVSDMQWUYJBHAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N5O4P/c12-11-10-9(14-5-15-11)7(3-13-10)8-2-1-6(16-8)4-20-21(17,18)19/h3,5-6,8,13,16H,1-2,4H2,(H2,12,14,15)(H2,17,18,19).

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

[5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidin-2-yl]methyl dihydrogen phosphate has a molecular weight of 313.25 g/mol, XLogP of 0.44, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidin-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 73038113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).