[(2S,3R,4S)-5-[2-amino-8-(5-methylthiophen-2-yl)-6-oxo-1H-purin-9-yl]-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate

C27H35N5O8S — CID 154717369

About [(2S,3R,4S)-5-[2-amino-8-(5-methylthiophen-2-yl)-6-oxo-1H-purin-9-yl]-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate

[(2S,3R,4S)-5-[2-amino-8-(5-methylthiophen-2-yl)-6-oxo-1H-purin-9-yl]-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate (PubChem CID 154717369) has the molecular formula C27H35N5O8S and a molecular weight of 589.67 g/mol. Its IUPAC name is [(2S,3R,4S)-5-[2-amino-8-(5-methylthiophen-2-yl)-6-oxo-1H-purin-9-yl]-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate.

Molecular Properties

• Compound Name: [(2S,3R,4S)-5-[2-amino-8-(5-methylthiophen-2-yl)-6-oxo-1H-purin-9-yl]-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
• PubChem CID: 154717369
• Molecular Formula: C27H35N5O8S
• Molecular Weight: 589.67 g/mol
• Exact Mass: 589.22
• IUPAC Name: [(2S,3R,4S)-5-[2-amino-8-(5-methylthiophen-2-yl)-6-oxo-1H-purin-9-yl]-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
• SMILES: Cc1ccc(-c2nc3c(=O)[nH]c(N)nc3n2C2O[C@@H](COC(=O)C(C)C)[C@@H](OC(=O)C(C)C)[C@@H]2OC(=O)C(C)C)s1
• InChI: InChI=1S/C27H35N5O8S/c1-11(2)24(34)37-10-15-18(39-25(35)12(3)4)19(40-26(36)13(5)6)23(38-15)32-20(16-9-8-14(7)41-16)29-17-21(32)30-27(28)31-22(17)33/h8-9,11-13,15,18-19,23H,10H2,1-7H3,(H3,28,30,31,33)/t15-,18+,19-,23?/m0/s1
• InChIKey: IEABJOGXAYMFBP-ANPLKQMMSA-N
• XLogP: 2.97
• TPSA: 177.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.67
LogP ≤ 5	2.97
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 [(2S,3R,4S)-5-[2-amino-8-(5-methylthiophen-2-yl)-6-oxo-1H-purin-9-yl]-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate?

The IUPAC name of [(2S,3R,4S)-5-[2-amino-8-(5-methylthiophen-2-yl)-6-oxo-1H-purin-9-yl]-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate (CID 154717369) is [(2S,3R,4S)-5-[2-amino-8-(5-methylthiophen-2-yl)-6-oxo-1H-purin-9-yl]-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate.

What is the SMILES notation for [(2S,3R,4S)-5-[2-amino-8-(5-methylthiophen-2-yl)-6-oxo-1H-purin-9-yl]-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate?

The canonical SMILES for [(2S,3R,4S)-5-[2-amino-8-(5-methylthiophen-2-yl)-6-oxo-1H-purin-9-yl]-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate is Cc1ccc(-c2nc3c(=O)[nH]c(N)nc3n2C2O[C@@H](COC(=O)C(C)C)[C@@H](OC(=O)C(C)C)[C@@H]2OC(=O)C(C)C)s1.

What is the InChIKey of [(2S,3R,4S)-5-[2-amino-8-(5-methylthiophen-2-yl)-6-oxo-1H-purin-9-yl]-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate?

The InChIKey is IEABJOGXAYMFBP-ANPLKQMMSA-N. The full InChI is InChI=1S/C27H35N5O8S/c1-11(2)24(34)37-10-15-18(39-25(35)12(3)4)19(40-26(36)13(5)6)23(38-15)32-20(16-9-8-14(7)41-16)29-17-21(32)30-27(28)31-22(17)33/h8-9,11-13,15,18-19,23H,10H2,1-7H3,(H3,28,30,31,33)/t15-,18+,19-,23?/m0/s1.

What are the key properties of [(2S,3R,4S)-5-[2-amino-8-(5-methylthiophen-2-yl)-6-oxo-1H-purin-9-yl]-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate?

[(2S,3R,4S)-5-[2-amino-8-(5-methylthiophen-2-yl)-6-oxo-1H-purin-9-yl]-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate has a molecular weight of 589.67 g/mol, XLogP of 2.97, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S)-5-[2-amino-8-(5-methylthiophen-2-yl)-6-oxo-1H-purin-9-yl]-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate is sourced from PubChem (CID 154717369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).