[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-iodo-6-(1H-pyrrol-3-ylamino)purin-9-yl]oxolan-2-yl]methyl acetate

C20H21IN6O7 — CID 87730742

About [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-iodo-6-(1H-pyrrol-3-ylamino)purin-9-yl]oxolan-2-yl]methyl acetate

[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-iodo-6-(1H-pyrrol-3-ylamino)purin-9-yl]oxolan-2-yl]methyl acetate (PubChem CID 87730742) has the molecular formula C20H21IN6O7 and a molecular weight of 584.33 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-iodo-6-(1H-pyrrol-3-ylamino)purin-9-yl]oxolan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-iodo-6-(1H-pyrrol-3-ylamino)purin-9-yl]oxolan-2-yl]methyl acetate
• PubChem CID: 87730742
• Molecular Formula: C20H21IN6O7
• Molecular Weight: 584.33 g/mol
• Exact Mass: 584.05
• IUPAC Name: [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-iodo-6-(1H-pyrrol-3-ylamino)purin-9-yl]oxolan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](n2cnc3c(Nc4cc[nH]c4)nc(I)nc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C20H21IN6O7/c1-9(28)31-7-13-15(32-10(2)29)16(33-11(3)30)19(34-13)27-8-23-14-17(24-12-4-5-22-6-12)25-20(21)26-18(14)27/h4-6,8,13,15-16,19,22H,7H2,1-3H3,(H,24,25,26)/t13-,15-,16-,19-/m1/s1
• InChIKey: XHVOJLIGNCHBBG-NVQRDWNXSA-N
• XLogP: 1.83
• TPSA: 159.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.33
LogP ≤ 5	1.83
H-Bond Donors ≤ 5	2
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-[2-iodo-6-(1H-pyrrol-3-ylamino)purin-9-yl]oxolan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-iodo-6-(1H-pyrrol-3-ylamino)purin-9-yl]oxolan-2-yl]methyl acetate (CID 87730742) is [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-iodo-6-(1H-pyrrol-3-ylamino)purin-9-yl]oxolan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-iodo-6-(1H-pyrrol-3-ylamino)purin-9-yl]oxolan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-iodo-6-(1H-pyrrol-3-ylamino)purin-9-yl]oxolan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](n2cnc3c(Nc4cc[nH]c4)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-[2-iodo-6-(1H-pyrrol-3-ylamino)purin-9-yl]oxolan-2-yl]methyl acetate?

The InChIKey is XHVOJLIGNCHBBG-NVQRDWNXSA-N. The full InChI is InChI=1S/C20H21IN6O7/c1-9(28)31-7-13-15(32-10(2)29)16(33-11(3)30)19(34-13)27-8-23-14-17(24-12-4-5-22-6-12)25-20(21)26-18(14)27/h4-6,8,13,15-16,19,22H,7H2,1-3H3,(H,24,25,26)/t13-,15-,16-,19-/m1/s1.

What are the key properties of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-iodo-6-(1H-pyrrol-3-ylamino)purin-9-yl]oxolan-2-yl]methyl acetate?

[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-iodo-6-(1H-pyrrol-3-ylamino)purin-9-yl]oxolan-2-yl]methyl acetate has a molecular weight of 584.33 g/mol, XLogP of 1.83, 7 rotatable bonds, 2 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-[2-iodo-6-(1H-pyrrol-3-ylamino)purin-9-yl]oxolan-2-yl]methyl acetate is sourced from PubChem (CID 87730742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).