[3,4-diacetyloxy-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolan-2-yl]methyl acetate;2-(hydroxymethyl)-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol

C34H44N10O13 — CID 157488141

About [3,4-diacetyloxy-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolan-2-yl]methyl acetate;2-(hydroxymethyl)-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol

[3,4-diacetyloxy-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolan-2-yl]methyl acetate;2-(hydroxymethyl)-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol (PubChem CID 157488141) has the molecular formula C34H44N10O13 and a molecular weight of 800.78 g/mol. Its IUPAC name is [3,4-diacetyloxy-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolan-2-yl]methyl acetate;2-(hydroxymethyl)-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol.

Molecular Properties

• Compound Name: [3,4-diacetyloxy-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolan-2-yl]methyl acetate;2-(hydroxymethyl)-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol
• PubChem CID: 157488141
• Molecular Formula: C34H44N10O13
• Molecular Weight: 800.78 g/mol
• Exact Mass: 800.31
• IUPAC Name: [3,4-diacetyloxy-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolan-2-yl]methyl acetate;2-(hydroxymethyl)-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol
• SMILES: CC(=O)OCC1OC(n2cnc3c(NC4CCOC4)ncnc32)C(OC(C)=O)C1OC(C)=O.OCC1OC(n2cnc3c(NC4CCOC4)ncnc32)C(O)C1O
• InChI: InChI=1S/C20H25N5O8.C14H19N5O5/c1-10(26)30-7-14-16(31-11(2)27)17(32-12(3)28)20(33-14)25-9-23-15-18(21-8-22-19(15)25)24-13-4-5-29-6-13;20-3-8-10(21)11(22)14(24-8)19-6-17-9-12(15-5-16-13(9)19)18-7-1-2-23-4-7/h8-9,13-14,16-17,20H,4-7H2,1-3H3,(H,21,22,24);5-8,10-11,14,20-22H,1-4H2,(H,15,16,18)
• InChIKey: BWYLEVBMSCIFSC-UHFFFAOYSA-N
• XLogP: -1.01
• TPSA: 287.77 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 23
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.78
LogP ≤ 5	-1.01
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3,4-diacetyloxy-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolan-2-yl]methyl acetate;2-(hydroxymethyl)-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol?

The IUPAC name of [3,4-diacetyloxy-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolan-2-yl]methyl acetate;2-(hydroxymethyl)-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol (CID 157488141) is [3,4-diacetyloxy-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolan-2-yl]methyl acetate;2-(hydroxymethyl)-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol.

What is the SMILES notation for [3,4-diacetyloxy-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolan-2-yl]methyl acetate;2-(hydroxymethyl)-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol?

The canonical SMILES for [3,4-diacetyloxy-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolan-2-yl]methyl acetate;2-(hydroxymethyl)-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol is CC(=O)OCC1OC(n2cnc3c(NC4CCOC4)ncnc32)C(OC(C)=O)C1OC(C)=O.OCC1OC(n2cnc3c(NC4CCOC4)ncnc32)C(O)C1O.

What is the InChIKey of [3,4-diacetyloxy-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolan-2-yl]methyl acetate;2-(hydroxymethyl)-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol?

The InChIKey is BWYLEVBMSCIFSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O8.C14H19N5O5/c1-10(26)30-7-14-16(31-11(2)27)17(32-12(3)28)20(33-14)25-9-23-15-18(21-8-22-19(15)25)24-13-4-5-29-6-13;20-3-8-10(21)11(22)14(24-8)19-6-17-9-12(15-5-16-13(9)19)18-7-1-2-23-4-7/h8-9,13-14,16-17,20H,4-7H2,1-3H3,(H,21,22,24);5-8,10-11,14,20-22H,1-4H2,(H,15,16,18).

What are the key properties of [3,4-diacetyloxy-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolan-2-yl]methyl acetate;2-(hydroxymethyl)-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol?

[3,4-diacetyloxy-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolan-2-yl]methyl acetate;2-(hydroxymethyl)-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol has a molecular weight of 800.78 g/mol, XLogP of -1.01, 11 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4-diacetyloxy-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolan-2-yl]methyl acetate;2-(hydroxymethyl)-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol is sourced from PubChem (CID 157488141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).