[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)oxolan-2-yl]methyl acetate

C16H18IN5O7 — CID 153295293

About [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)oxolan-2-yl]methyl acetate

[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)oxolan-2-yl]methyl acetate (PubChem CID 153295293) has the molecular formula C16H18IN5O7 and a molecular weight of 519.25 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)oxolan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)oxolan-2-yl]methyl acetate
• PubChem CID: 153295293
• Molecular Formula: C16H18IN5O7
• Molecular Weight: 519.25 g/mol
• Exact Mass: 519.03
• IUPAC Name: [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)oxolan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](n2nc(I)c3c(N)ncnc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C16H18IN5O7/c1-6(23)26-4-9-11(27-7(2)24)12(28-8(3)25)16(29-9)22-15-10(13(17)21-22)14(18)19-5-20-15/h5,9,11-12,16H,4H2,1-3H3,(H2,18,19,20)/t9-,11-,12-,16-/m1/s1
• InChIKey: GIQDNUULGLLQTJ-UBEDBUPSSA-N
• XLogP: 0.34
• TPSA: 157.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.25
LogP ≤ 5	0.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)oxolan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)oxolan-2-yl]methyl acetate (CID 153295293) is [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)oxolan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)oxolan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)oxolan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](n2nc(I)c3c(N)ncnc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)oxolan-2-yl]methyl acetate?

The InChIKey is GIQDNUULGLLQTJ-UBEDBUPSSA-N. The full InChI is InChI=1S/C16H18IN5O7/c1-6(23)26-4-9-11(27-7(2)24)12(28-8(3)25)16(29-9)22-15-10(13(17)21-22)14(18)19-5-20-15/h5,9,11-12,16H,4H2,1-3H3,(H2,18,19,20)/t9-,11-,12-,16-/m1/s1.

What are the key properties of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)oxolan-2-yl]methyl acetate?

[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)oxolan-2-yl]methyl acetate has a molecular weight of 519.25 g/mol, XLogP of 0.34, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)oxolan-2-yl]methyl acetate is sourced from PubChem (CID 153295293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).