[(2R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxy-4-methoxy-4-methyloxolan-2-yl]oxymethylphosphonic acid;(2R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)-4-methoxy-4-methyloxolan-3-ol

C26H37N8O11P — CID 158131625

About [(2R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxy-4-methoxy-4-methyloxolan-2-yl]oxymethylphosphonic acid;(2R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)-4-methoxy-4-methyloxolan-3-ol

[(2R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxy-4-methoxy-4-methyloxolan-2-yl]oxymethylphosphonic acid;(2R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)-4-methoxy-4-methyloxolan-3-ol (PubChem CID 158131625) 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-hydroxy-4-methoxy-4-methyloxolan-2-yl]oxymethylphosphonic acid;(2R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)-4-methoxy-4-methyloxolan-3-ol.

Molecular Properties

• Compound Name: [(2R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxy-4-methoxy-4-methyloxolan-2-yl]oxymethylphosphonic acid;(2R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)-4-methoxy-4-methyloxolan-3-ol
• PubChem CID: 158131625
• 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-hydroxy-4-methoxy-4-methyloxolan-2-yl]oxymethylphosphonic acid;(2R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)-4-methoxy-4-methyloxolan-3-ol
• SMILES: CO[C@]1(C)C(O)[C@@H](CO)O[C@H]1n1ccc2c(N)ncnc21.CO[C@]1(C)C(O)[C@@H](OCP(=O)(O)O)O[C@H]1n1ccc2c(N)ncnc21
• InChI: InChI=1S/C13H19N4O7P.C13H18N4O4/c1-13(22-2)8(18)11(23-6-25(19,20)21)24-12(13)17-4-3-7-9(14)15-5-16-10(7)17;1-13(20-2)9(19)8(5-18)21-12(13)17-4-3-7-10(14)15-6-16-11(7)17/h3-5,8,11-12,18H,6H2,1-2H3,(H2,14,15,16)(H2,19,20,21);3-4,6,8-9,12,18-19H,5H2,1-2H3,(H2,14,15,16)/t8?,11-,12+,13+;8-,9?,12-,13-/m01/s1
• InChIKey: FSVOQKQBVWINEM-NSCFGMMNSA-N
• XLogP: -0.54
• TPSA: 277.83 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	668.60
LogP ≤ 5	-0.54
H-Bond Donors ≤ 5	7
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-hydroxy-4-methoxy-4-methyloxolan-2-yl]oxymethylphosphonic acid;(2R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)-4-methoxy-4-methyloxolan-3-ol?

The IUPAC name of [(2R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxy-4-methoxy-4-methyloxolan-2-yl]oxymethylphosphonic acid;(2R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)-4-methoxy-4-methyloxolan-3-ol (CID 158131625) is [(2R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxy-4-methoxy-4-methyloxolan-2-yl]oxymethylphosphonic acid;(2R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)-4-methoxy-4-methyloxolan-3-ol.

What is the SMILES notation for [(2R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxy-4-methoxy-4-methyloxolan-2-yl]oxymethylphosphonic acid;(2R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)-4-methoxy-4-methyloxolan-3-ol?

The canonical SMILES for [(2R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxy-4-methoxy-4-methyloxolan-2-yl]oxymethylphosphonic acid;(2R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)-4-methoxy-4-methyloxolan-3-ol is CO[C@]1(C)C(O)[C@@H](CO)O[C@H]1n1ccc2c(N)ncnc21.CO[C@]1(C)C(O)[C@@H](OCP(=O)(O)O)O[C@H]1n1ccc2c(N)ncnc21.

What is the InChIKey of [(2R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxy-4-methoxy-4-methyloxolan-2-yl]oxymethylphosphonic acid;(2R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)-4-methoxy-4-methyloxolan-3-ol?

The InChIKey is FSVOQKQBVWINEM-NSCFGMMNSA-N. The full InChI is InChI=1S/C13H19N4O7P.C13H18N4O4/c1-13(22-2)8(18)11(23-6-25(19,20)21)24-12(13)17-4-3-7-9(14)15-5-16-10(7)17;1-13(20-2)9(19)8(5-18)21-12(13)17-4-3-7-10(14)15-6-16-11(7)17/h3-5,8,11-12,18H,6H2,1-2H3,(H2,14,15,16)(H2,19,20,21);3-4,6,8-9,12,18-19H,5H2,1-2H3,(H2,14,15,16)/t8?,11-,12+,13+;8-,9?,12-,13-/m01/s1.

What are the key properties of [(2R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxy-4-methoxy-4-methyloxolan-2-yl]oxymethylphosphonic acid;(2R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)-4-methoxy-4-methyloxolan-3-ol?

[(2R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxy-4-methoxy-4-methyloxolan-2-yl]oxymethylphosphonic acid;(2R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)-4-methoxy-4-methyloxolan-3-ol has a molecular weight of 668.60 g/mol, XLogP of -0.54, 8 rotatable bonds, 7 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-hydroxy-4-methoxy-4-methyloxolan-2-yl]oxymethylphosphonic acid;(2R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)-4-methoxy-4-methyloxolan-3-ol is sourced from PubChem (CID 158131625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).