[3-[2-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethylsulfanyl]-2,2-dimethyl-3-oxopropyl] butanoate

C29H41N6O10PS — CID 137042886

About [3-[2-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethylsulfanyl]-2,2-dimethyl-3-oxopropyl] butanoate

[3-[2-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethylsulfanyl]-2,2-dimethyl-3-oxopropyl] butanoate (PubChem CID 137042886) has the molecular formula C29H41N6O10PS and a molecular weight of 696.72 g/mol. Its IUPAC name is [3-[2-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethylsulfanyl]-2,2-dimethyl-3-oxopropyl] butanoate.

Molecular Properties

• Compound Name: [3-[2-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethylsulfanyl]-2,2-dimethyl-3-oxopropyl] butanoate
• PubChem CID: 137042886
• Molecular Formula: C29H41N6O10PS
• Molecular Weight: 696.72 g/mol
• Exact Mass: 696.23
• IUPAC Name: [3-[2-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethylsulfanyl]-2,2-dimethyl-3-oxopropyl] butanoate
• SMILES: CCCC(=O)OCC(C)(C)C(=O)SCCOP(=O)(NCc1ccccc1)OCC1OC(n2cnc3c(=O)[nH]c(N)nc32)C(C)(O)C1O
• InChI: InChI=1S/C29H41N6O10PS/c1-5-9-20(36)42-16-28(2,3)26(39)47-13-12-43-46(41,32-14-18-10-7-6-8-11-18)44-15-19-22(37)29(4,40)25(45-19)35-17-31-21-23(35)33-27(30)34-24(21)38/h6-8,10-11,17,19,22,25,37,40H,5,9,12-16H2,1-4H3,(H,32,41)(H3,30,33,34,38)
• InChIKey: QOKMRXVRQBBZHU-UHFFFAOYSA-N
• XLogP: 2.27
• TPSA: 230.21 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.72
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[2-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethylsulfanyl]-2,2-dimethyl-3-oxopropyl] butanoate?

The IUPAC name of [3-[2-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethylsulfanyl]-2,2-dimethyl-3-oxopropyl] butanoate (CID 137042886) is [3-[2-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethylsulfanyl]-2,2-dimethyl-3-oxopropyl] butanoate.

What is the SMILES notation for [3-[2-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethylsulfanyl]-2,2-dimethyl-3-oxopropyl] butanoate?

The canonical SMILES for [3-[2-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethylsulfanyl]-2,2-dimethyl-3-oxopropyl] butanoate is CCCC(=O)OCC(C)(C)C(=O)SCCOP(=O)(NCc1ccccc1)OCC1OC(n2cnc3c(=O)[nH]c(N)nc32)C(C)(O)C1O.

What is the InChIKey of [3-[2-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethylsulfanyl]-2,2-dimethyl-3-oxopropyl] butanoate?

The InChIKey is QOKMRXVRQBBZHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N6O10PS/c1-5-9-20(36)42-16-28(2,3)26(39)47-13-12-43-46(41,32-14-18-10-7-6-8-11-18)44-15-19-22(37)29(4,40)25(45-19)35-17-31-21-23(35)33-27(30)34-24(21)38/h6-8,10-11,17,19,22,25,37,40H,5,9,12-16H2,1-4H3,(H,32,41)(H3,30,33,34,38).

What are the key properties of [3-[2-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethylsulfanyl]-2,2-dimethyl-3-oxopropyl] butanoate?

[3-[2-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethylsulfanyl]-2,2-dimethyl-3-oxopropyl] butanoate has a molecular weight of 696.72 g/mol, XLogP of 2.27, 16 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethylsulfanyl]-2,2-dimethyl-3-oxopropyl] butanoate is sourced from PubChem (CID 137042886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).