[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-di(pentanoyloxy)oxolan-2-yl]methyl pentanoate

C25H37N5O8 — CID 136649608

About [(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-di(pentanoyloxy)oxolan-2-yl]methyl pentanoate

[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-di(pentanoyloxy)oxolan-2-yl]methyl pentanoate (PubChem CID 136649608) has the molecular formula C25H37N5O8 and a molecular weight of 535.60 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-di(pentanoyloxy)oxolan-2-yl]methyl pentanoate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-di(pentanoyloxy)oxolan-2-yl]methyl pentanoate
• PubChem CID: 136649608
• Molecular Formula: C25H37N5O8
• Molecular Weight: 535.60 g/mol
• Exact Mass: 535.26
• IUPAC Name: [(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-di(pentanoyloxy)oxolan-2-yl]methyl pentanoate
• SMILES: CCCCC(=O)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@H](OC(=O)CCCC)[C@@H]1OC(=O)CCCC
• InChI: InChI=1S/C25H37N5O8/c1-4-7-10-16(31)35-13-15-20(37-17(32)11-8-5-2)21(38-18(33)12-9-6-3)24(36-15)30-14-27-19-22(30)28-25(26)29-23(19)34/h14-15,20-21,24H,4-13H2,1-3H3,(H3,26,28,29,34)/t15-,20-,21-,24-/m1/s1
• InChIKey: BFZRLVOHJXJSIW-FKLNCEEKSA-N
• XLogP: 2.54
• TPSA: 177.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.60
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-di(pentanoyloxy)oxolan-2-yl]methyl pentanoate?

The IUPAC name of [(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-di(pentanoyloxy)oxolan-2-yl]methyl pentanoate (CID 136649608) is [(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-di(pentanoyloxy)oxolan-2-yl]methyl pentanoate.

What is the SMILES notation for [(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-di(pentanoyloxy)oxolan-2-yl]methyl pentanoate?

The canonical SMILES for [(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-di(pentanoyloxy)oxolan-2-yl]methyl pentanoate is CCCCC(=O)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@H](OC(=O)CCCC)[C@@H]1OC(=O)CCCC.

What is the InChIKey of [(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-di(pentanoyloxy)oxolan-2-yl]methyl pentanoate?

The InChIKey is BFZRLVOHJXJSIW-FKLNCEEKSA-N. The full InChI is InChI=1S/C25H37N5O8/c1-4-7-10-16(31)35-13-15-20(37-17(32)11-8-5-2)21(38-18(33)12-9-6-3)24(36-15)30-14-27-19-22(30)28-25(26)29-23(19)34/h14-15,20-21,24H,4-13H2,1-3H3,(H3,26,28,29,34)/t15-,20-,21-,24-/m1/s1.

What are the key properties of [(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-di(pentanoyloxy)oxolan-2-yl]methyl pentanoate?

[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-di(pentanoyloxy)oxolan-2-yl]methyl pentanoate has a molecular weight of 535.60 g/mol, XLogP of 2.54, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-di(pentanoyloxy)oxolan-2-yl]methyl pentanoate is sourced from PubChem (CID 136649608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).