[(2R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-2,4-dimethyloxolan-2-yl]oxymethylphosphonic acid;(2R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)-2,4-dimethyloxolane-3,4-diol

C26H37N8O11P — CID 157197018

About [(2R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-2,4-dimethyloxolan-2-yl]oxymethylphosphonic acid;(2R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)-2,4-dimethyloxolane-3,4-diol

[(2R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-2,4-dimethyloxolan-2-yl]oxymethylphosphonic acid;(2R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)-2,4-dimethyloxolane-3,4-diol (PubChem CID 157197018) has the molecular formula C26H37N8O11P and a molecular weight of 668.60 g/mol. Its IUPAC name is [(2R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-2,4-dimethyloxolan-2-yl]oxymethylphosphonic acid;(2R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)-2,4-dimethyloxolane-3,4-diol.

Molecular Properties

• Compound Name: [(2R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-2,4-dimethyloxolan-2-yl]oxymethylphosphonic acid;(2R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)-2,4-dimethyloxolane-3,4-diol
• PubChem CID: 157197018
• Molecular Formula: C26H37N8O11P
• Molecular Weight: 668.60 g/mol
• Exact Mass: 668.23
• IUPAC Name: [(2R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-2,4-dimethyloxolan-2-yl]oxymethylphosphonic acid;(2R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)-2,4-dimethyloxolane-3,4-diol
• SMILES: C[C@]1(CO)O[C@@H](n2ccc3c(N)ncnc32)[C@](C)(O)C1O.C[C@]1(OCP(=O)(O)O)O[C@@H](n2ccc3c(N)ncnc32)[C@](C)(O)C1O
• InChI: InChI=1S/C13H19N4O7P.C13H18N4O4/c1-12(19)10(18)13(2,23-6-25(20,21)22)24-11(12)17-4-3-7-8(14)15-5-16-9(7)17;1-12(5-18)10(19)13(2,20)11(21-12)17-4-3-7-8(14)15-6-16-9(7)17/h3-5,10-11,18-19H,6H2,1-2H3,(H2,14,15,16)(H2,20,21,22);3-4,6,10-11,18-20H,5H2,1-2H3,(H2,14,15,16)/t10?,11-,12-,13+;10?,11-,12-,13-/m11/s1
• InChIKey: AQJDGPPUYBAVLG-XOXDLFOCSA-N
• XLogP: -1.07
• TPSA: 299.83 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 17
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	668.60
LogP ≤ 5	-1.07
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-2,4-dimethyloxolan-2-yl]oxymethylphosphonic acid;(2R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)-2,4-dimethyloxolane-3,4-diol?

The IUPAC name of [(2R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-2,4-dimethyloxolan-2-yl]oxymethylphosphonic acid;(2R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)-2,4-dimethyloxolane-3,4-diol (CID 157197018) is [(2R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-2,4-dimethyloxolan-2-yl]oxymethylphosphonic acid;(2R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)-2,4-dimethyloxolane-3,4-diol.

What is the SMILES notation for [(2R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-2,4-dimethyloxolan-2-yl]oxymethylphosphonic acid;(2R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)-2,4-dimethyloxolane-3,4-diol?

The canonical SMILES for [(2R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-2,4-dimethyloxolan-2-yl]oxymethylphosphonic acid;(2R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)-2,4-dimethyloxolane-3,4-diol is C[C@]1(CO)O[C@@H](n2ccc3c(N)ncnc32)[C@](C)(O)C1O.C[C@]1(OCP(=O)(O)O)O[C@@H](n2ccc3c(N)ncnc32)[C@](C)(O)C1O.

What is the InChIKey of [(2R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-2,4-dimethyloxolan-2-yl]oxymethylphosphonic acid;(2R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)-2,4-dimethyloxolane-3,4-diol?

The InChIKey is AQJDGPPUYBAVLG-XOXDLFOCSA-N. The full InChI is InChI=1S/C13H19N4O7P.C13H18N4O4/c1-12(19)10(18)13(2,23-6-25(20,21)22)24-11(12)17-4-3-7-8(14)15-5-16-9(7)17;1-12(5-18)10(19)13(2,20)11(21-12)17-4-3-7-8(14)15-6-16-9(7)17/h3-5,10-11,18-19H,6H2,1-2H3,(H2,14,15,16)(H2,20,21,22);3-4,6,10-11,18-20H,5H2,1-2H3,(H2,14,15,16)/t10?,11-,12-,13+;10?,11-,12-,13-/m11/s1.

What are the key properties of [(2R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-2,4-dimethyloxolan-2-yl]oxymethylphosphonic acid;(2R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)-2,4-dimethyloxolane-3,4-diol?

[(2R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-2,4-dimethyloxolan-2-yl]oxymethylphosphonic acid;(2R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)-2,4-dimethyloxolane-3,4-diol has a molecular weight of 668.60 g/mol, XLogP of -1.07, 6 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-2,4-dimethyloxolan-2-yl]oxymethylphosphonic acid;(2R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)-2,4-dimethyloxolane-3,4-diol is sourced from PubChem (CID 157197018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).