[(2R,3R,4R)-3,4-bis(2-methylpropanoyloxy)-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolan-2-yl]methyl 2-methylpropanoate

C26H37N5O8 — CID 59069998

About [(2R,3R,4R)-3,4-bis(2-methylpropanoyloxy)-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolan-2-yl]methyl 2-methylpropanoate

[(2R,3R,4R)-3,4-bis(2-methylpropanoyloxy)-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolan-2-yl]methyl 2-methylpropanoate (PubChem CID 59069998) has the molecular formula C26H37N5O8 and a molecular weight of 547.61 g/mol. Its IUPAC name is [(2R,3R,4R)-3,4-bis(2-methylpropanoyloxy)-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolan-2-yl]methyl 2-methylpropanoate.

Molecular Properties

• Compound Name: [(2R,3R,4R)-3,4-bis(2-methylpropanoyloxy)-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolan-2-yl]methyl 2-methylpropanoate
• PubChem CID: 59069998
• Molecular Formula: C26H37N5O8
• Molecular Weight: 547.61 g/mol
• Exact Mass: 547.26
• IUPAC Name: [(2R,3R,4R)-3,4-bis(2-methylpropanoyloxy)-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolan-2-yl]methyl 2-methylpropanoate
• SMILES: CC(C)C(=O)OC[C@H]1OC(n2cnc3c(NC4CCOC4)ncnc32)[C@H](OC(=O)C(C)C)[C@@H]1OC(=O)C(C)C
• InChI: InChI=1S/C26H37N5O8/c1-13(2)24(32)36-10-17-19(38-25(33)14(3)4)20(39-26(34)15(5)6)23(37-17)31-12-29-18-21(27-11-28-22(18)31)30-16-7-8-35-9-16/h11-17,19-20,23H,7-10H2,1-6H3,(H,27,28,30)/t16?,17-,19-,20-,23?/m1/s1
• InChIKey: AMQHKGJBNMACRV-OKCGCYJWSA-N
• XLogP: 2.26
• TPSA: 152.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.61
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	1
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 [(2R,3R,4R)-3,4-bis(2-methylpropanoyloxy)-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolan-2-yl]methyl 2-methylpropanoate?

The IUPAC name of [(2R,3R,4R)-3,4-bis(2-methylpropanoyloxy)-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolan-2-yl]methyl 2-methylpropanoate (CID 59069998) is [(2R,3R,4R)-3,4-bis(2-methylpropanoyloxy)-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolan-2-yl]methyl 2-methylpropanoate.

What is the SMILES notation for [(2R,3R,4R)-3,4-bis(2-methylpropanoyloxy)-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolan-2-yl]methyl 2-methylpropanoate?

The canonical SMILES for [(2R,3R,4R)-3,4-bis(2-methylpropanoyloxy)-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolan-2-yl]methyl 2-methylpropanoate is CC(C)C(=O)OC[C@H]1OC(n2cnc3c(NC4CCOC4)ncnc32)[C@H](OC(=O)C(C)C)[C@@H]1OC(=O)C(C)C.

What is the InChIKey of [(2R,3R,4R)-3,4-bis(2-methylpropanoyloxy)-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolan-2-yl]methyl 2-methylpropanoate?

The InChIKey is AMQHKGJBNMACRV-OKCGCYJWSA-N. The full InChI is InChI=1S/C26H37N5O8/c1-13(2)24(32)36-10-17-19(38-25(33)14(3)4)20(39-26(34)15(5)6)23(37-17)31-12-29-18-21(27-11-28-22(18)31)30-16-7-8-35-9-16/h11-17,19-20,23H,7-10H2,1-6H3,(H,27,28,30)/t16?,17-,19-,20-,23?/m1/s1.

What are the key properties of [(2R,3R,4R)-3,4-bis(2-methylpropanoyloxy)-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolan-2-yl]methyl 2-methylpropanoate?

[(2R,3R,4R)-3,4-bis(2-methylpropanoyloxy)-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolan-2-yl]methyl 2-methylpropanoate has a molecular weight of 547.61 g/mol, XLogP of 2.26, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R)-3,4-bis(2-methylpropanoyloxy)-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolan-2-yl]methyl 2-methylpropanoate is sourced from PubChem (CID 59069998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).