[(2R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-ethenyl-3,4-dihydroxyoxolan-2-yl]peroxy-(hydroxymethyl)phosphinous acid;(2R,3R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-ethenyl-5-(hydroxymethyl)oxolane-3,4-diol

C26H33N8O11P — CID 161144380

About [(2R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-ethenyl-3,4-dihydroxyoxolan-2-yl]peroxy-(hydroxymethyl)phosphinous acid;(2R,3R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-ethenyl-5-(hydroxymethyl)oxolane-3,4-diol

[(2R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-ethenyl-3,4-dihydroxyoxolan-2-yl]peroxy-(hydroxymethyl)phosphinous acid;(2R,3R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-ethenyl-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 161144380) has the molecular formula C26H33N8O11P and a molecular weight of 664.57 g/mol. Its IUPAC name is [(2R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-ethenyl-3,4-dihydroxyoxolan-2-yl]peroxy-(hydroxymethyl)phosphinous acid;(2R,3R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-ethenyl-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

• Compound Name: [(2R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-ethenyl-3,4-dihydroxyoxolan-2-yl]peroxy-(hydroxymethyl)phosphinous acid;(2R,3R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-ethenyl-5-(hydroxymethyl)oxolane-3,4-diol
• PubChem CID: 161144380
• Molecular Formula: C26H33N8O11P
• Molecular Weight: 664.57 g/mol
• Exact Mass: 664.20
• IUPAC Name: [(2R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-ethenyl-3,4-dihydroxyoxolan-2-yl]peroxy-(hydroxymethyl)phosphinous acid;(2R,3R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-ethenyl-5-(hydroxymethyl)oxolane-3,4-diol
• SMILES: C=C[C@@]1(O)C(O)[C@@H](CO)O[C@H]1n1ccc2c(N)ncnc21.C=C[C@@]1(O)C(O)[C@@H](OOP(O)CO)O[C@H]1n1ccc2c(N)ncnc21
• InChI: InChI=1S/C13H17N4O7P.C13H16N4O4/c1-2-13(20)8(19)11(23-24-25(21)6-18)22-12(13)17-4-3-7-9(14)15-5-16-10(7)17;1-2-13(20)9(19)8(5-18)21-12(13)17-4-3-7-10(14)15-6-16-11(7)17/h2-5,8,11-12,18-21H,1,6H2,(H2,14,15,16);2-4,6,8-9,12,18-20H,1,5H2,(H2,14,15,16)/t8?,11-,12-,13-,25?;8-,9?,12-,13-/m11/s1
• InChIKey: UNVXDRDNAUDVET-ZSWNWESESA-N
• XLogP: -1.47
• TPSA: 291.99 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 19
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	664.57
LogP ≤ 5	-1.47
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'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)-4-ethenyl-3,4-dihydroxyoxolan-2-yl]peroxy-(hydroxymethyl)phosphinous acid;(2R,3R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-ethenyl-5-(hydroxymethyl)oxolane-3,4-diol?

The IUPAC name of [(2R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-ethenyl-3,4-dihydroxyoxolan-2-yl]peroxy-(hydroxymethyl)phosphinous acid;(2R,3R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-ethenyl-5-(hydroxymethyl)oxolane-3,4-diol (CID 161144380) is [(2R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-ethenyl-3,4-dihydroxyoxolan-2-yl]peroxy-(hydroxymethyl)phosphinous acid;(2R,3R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-ethenyl-5-(hydroxymethyl)oxolane-3,4-diol.

What is the SMILES notation for [(2R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-ethenyl-3,4-dihydroxyoxolan-2-yl]peroxy-(hydroxymethyl)phosphinous acid;(2R,3R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-ethenyl-5-(hydroxymethyl)oxolane-3,4-diol?

The canonical SMILES for [(2R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-ethenyl-3,4-dihydroxyoxolan-2-yl]peroxy-(hydroxymethyl)phosphinous acid;(2R,3R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-ethenyl-5-(hydroxymethyl)oxolane-3,4-diol is C=C[C@@]1(O)C(O)[C@@H](CO)O[C@H]1n1ccc2c(N)ncnc21.C=C[C@@]1(O)C(O)[C@@H](OOP(O)CO)O[C@H]1n1ccc2c(N)ncnc21.

What is the InChIKey of [(2R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-ethenyl-3,4-dihydroxyoxolan-2-yl]peroxy-(hydroxymethyl)phosphinous acid;(2R,3R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-ethenyl-5-(hydroxymethyl)oxolane-3,4-diol?

The InChIKey is UNVXDRDNAUDVET-ZSWNWESESA-N. The full InChI is InChI=1S/C13H17N4O7P.C13H16N4O4/c1-2-13(20)8(19)11(23-24-25(21)6-18)22-12(13)17-4-3-7-9(14)15-5-16-10(7)17;1-2-13(20)9(19)8(5-18)21-12(13)17-4-3-7-10(14)15-6-16-11(7)17/h2-5,8,11-12,18-21H,1,6H2,(H2,14,15,16);2-4,6,8-9,12,18-20H,1,5H2,(H2,14,15,16)/t8?,11-,12-,13-,25?;8-,9?,12-,13-/m11/s1.

What are the key properties of [(2R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-ethenyl-3,4-dihydroxyoxolan-2-yl]peroxy-(hydroxymethyl)phosphinous acid;(2R,3R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-ethenyl-5-(hydroxymethyl)oxolane-3,4-diol?

[(2R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-ethenyl-3,4-dihydroxyoxolan-2-yl]peroxy-(hydroxymethyl)phosphinous acid;(2R,3R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-ethenyl-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 664.57 g/mol, XLogP of -1.47, 9 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-ethenyl-3,4-dihydroxyoxolan-2-yl]peroxy-(hydroxymethyl)phosphinous acid;(2R,3R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-ethenyl-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 161144380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).