9-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)-8-methylpurine-2-carboxylic acid

C32H33N5O9 — CID 69019679

About 9-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)-8-methylpurine-2-carboxylic acid

9-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)-8-methylpurine-2-carboxylic acid (PubChem CID 69019679) has the molecular formula C32H33N5O9 and a molecular weight of 631.64 g/mol. Its IUPAC name is 9-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)-8-methylpurine-2-carboxylic acid.

Molecular Properties

• Compound Name: 9-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)-8-methylpurine-2-carboxylic acid
• PubChem CID: 69019679
• Molecular Formula: C32H33N5O9
• Molecular Weight: 631.64 g/mol
• Exact Mass: 631.23
• IUPAC Name: 9-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)-8-methylpurine-2-carboxylic acid
• SMILES: CC(=O)OC[C@H]1O[C@@H](n2c(C)nc3c(NCC(c4ccccc4)c4ccccc4)nc(C(=O)O)nc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C32H33N5O9/c1-17-34-25-28(33-15-23(21-11-7-5-8-12-21)22-13-9-6-10-14-22)35-29(32(41)42)36-30(25)37(17)31-27(45-20(4)40)26(44-19(3)39)24(46-31)16-43-18(2)38/h5-14,23-24,26-27,31H,15-16H2,1-4H3,(H,41,42)(H,33,35,36)/t24-,26-,27-,31-/m1/s1
• InChIKey: UXPPIQLGAPADTF-YUGARCTCSA-N
• XLogP: 3.40
• TPSA: 181.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.64
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)-8-methylpurine-2-carboxylic acid?

The IUPAC name of 9-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)-8-methylpurine-2-carboxylic acid (CID 69019679) is 9-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)-8-methylpurine-2-carboxylic acid.

What is the SMILES notation for 9-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)-8-methylpurine-2-carboxylic acid?

The canonical SMILES for 9-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)-8-methylpurine-2-carboxylic acid is CC(=O)OC[C@H]1O[C@@H](n2c(C)nc3c(NCC(c4ccccc4)c4ccccc4)nc(C(=O)O)nc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of 9-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)-8-methylpurine-2-carboxylic acid?

The InChIKey is UXPPIQLGAPADTF-YUGARCTCSA-N. The full InChI is InChI=1S/C32H33N5O9/c1-17-34-25-28(33-15-23(21-11-7-5-8-12-21)22-13-9-6-10-14-22)35-29(32(41)42)36-30(25)37(17)31-27(45-20(4)40)26(44-19(3)39)24(46-31)16-43-18(2)38/h5-14,23-24,26-27,31H,15-16H2,1-4H3,(H,41,42)(H,33,35,36)/t24-,26-,27-,31-/m1/s1.

What are the key properties of 9-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)-8-methylpurine-2-carboxylic acid?

9-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)-8-methylpurine-2-carboxylic acid has a molecular weight of 631.64 g/mol, XLogP of 3.40, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)-8-methylpurine-2-carboxylic acid is sourced from PubChem (CID 69019679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).