[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-(cyclopropyloxyamino)-2-iodopurin-9-yl]oxolan-2-yl]methyl acetate

C19H22IN5O8 — CID 87662480

About [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-(cyclopropyloxyamino)-2-iodopurin-9-yl]oxolan-2-yl]methyl acetate

[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-(cyclopropyloxyamino)-2-iodopurin-9-yl]oxolan-2-yl]methyl acetate (PubChem CID 87662480) has the molecular formula C19H22IN5O8 and a molecular weight of 575.32 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-(cyclopropyloxyamino)-2-iodopurin-9-yl]oxolan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-(cyclopropyloxyamino)-2-iodopurin-9-yl]oxolan-2-yl]methyl acetate
• PubChem CID: 87662480
• Molecular Formula: C19H22IN5O8
• Molecular Weight: 575.32 g/mol
• Exact Mass: 575.05
• IUPAC Name: [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-(cyclopropyloxyamino)-2-iodopurin-9-yl]oxolan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](n2cnc3c(NOC4CC4)nc(I)nc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C19H22IN5O8/c1-8(26)29-6-12-14(30-9(2)27)15(31-10(3)28)18(32-12)25-7-21-13-16(24-33-11-4-5-11)22-19(20)23-17(13)25/h7,11-12,14-15,18H,4-6H2,1-3H3,(H,22,23,24)/t12-,14-,15-,18-/m1/s1
• InChIKey: AMMXZSKIRQVUDO-SCFUHWHPSA-N
• XLogP: 1.26
• TPSA: 152.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.32
LogP ≤ 5	1.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-(cyclopropyloxyamino)-2-iodopurin-9-yl]oxolan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-(cyclopropyloxyamino)-2-iodopurin-9-yl]oxolan-2-yl]methyl acetate (CID 87662480) is [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-(cyclopropyloxyamino)-2-iodopurin-9-yl]oxolan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-(cyclopropyloxyamino)-2-iodopurin-9-yl]oxolan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-(cyclopropyloxyamino)-2-iodopurin-9-yl]oxolan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](n2cnc3c(NOC4CC4)nc(I)nc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-(cyclopropyloxyamino)-2-iodopurin-9-yl]oxolan-2-yl]methyl acetate?

The InChIKey is AMMXZSKIRQVUDO-SCFUHWHPSA-N. The full InChI is InChI=1S/C19H22IN5O8/c1-8(26)29-6-12-14(30-9(2)27)15(31-10(3)28)18(32-12)25-7-21-13-16(24-33-11-4-5-11)22-19(20)23-17(13)25/h7,11-12,14-15,18H,4-6H2,1-3H3,(H,22,23,24)/t12-,14-,15-,18-/m1/s1.

What are the key properties of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-(cyclopropyloxyamino)-2-iodopurin-9-yl]oxolan-2-yl]methyl acetate?

[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-(cyclopropyloxyamino)-2-iodopurin-9-yl]oxolan-2-yl]methyl acetate has a molecular weight of 575.32 g/mol, XLogP of 1.26, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-(cyclopropyloxyamino)-2-iodopurin-9-yl]oxolan-2-yl]methyl acetate is sourced from PubChem (CID 87662480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).