[(2R,4S)-5-(6-chloropurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylbutanoylsulfanyl)ethoxy]-oxophosphanium

C19H27ClN4O7PS+ — CID 173466599

About [(2R,4S)-5-(6-chloropurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylbutanoylsulfanyl)ethoxy]-oxophosphanium

[(2R,4S)-5-(6-chloropurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylbutanoylsulfanyl)ethoxy]-oxophosphanium (PubChem CID 173466599) has the molecular formula C19H27ClN4O7PS+ and a molecular weight of 521.94 g/mol. Its IUPAC name is [(2R,4S)-5-(6-chloropurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylbutanoylsulfanyl)ethoxy]-oxophosphanium.

Molecular Properties

• Compound Name: [(2R,4S)-5-(6-chloropurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylbutanoylsulfanyl)ethoxy]-oxophosphanium
• PubChem CID: 173466599
• Molecular Formula: C19H27ClN4O7PS+
• Molecular Weight: 521.94 g/mol
• Exact Mass: 521.10
• IUPAC Name: [(2R,4S)-5-(6-chloropurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylbutanoylsulfanyl)ethoxy]-oxophosphanium
• SMILES: CCC(C)(C)C(=O)SCCO[P+](=O)OC[C@H]1OC(n2cnc3c(Cl)ncnc32)[C@@](C)(O)C1O
• InChI: InChI=1S/C19H27ClN4O7PS/c1-5-18(2,3)17(26)33-7-6-29-32(28)30-8-11-13(25)19(4,27)16(31-11)24-10-23-12-14(20)21-9-22-15(12)24/h9-11,13,16,25,27H,5-8H2,1-4H3/q+1/t11-,13?,16?,19+/m1/s1
• InChIKey: OLGHQDGYLYXKOQ-SQNQNFNWSA-N
• XLogP: 2.88
• TPSA: 145.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.94
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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 [(2R,4S)-5-(6-chloropurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylbutanoylsulfanyl)ethoxy]-oxophosphanium?

The IUPAC name of [(2R,4S)-5-(6-chloropurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylbutanoylsulfanyl)ethoxy]-oxophosphanium (CID 173466599) is [(2R,4S)-5-(6-chloropurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylbutanoylsulfanyl)ethoxy]-oxophosphanium.

What is the SMILES notation for [(2R,4S)-5-(6-chloropurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylbutanoylsulfanyl)ethoxy]-oxophosphanium?

The canonical SMILES for [(2R,4S)-5-(6-chloropurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylbutanoylsulfanyl)ethoxy]-oxophosphanium is CCC(C)(C)C(=O)SCCO[P+](=O)OC[C@H]1OC(n2cnc3c(Cl)ncnc32)[C@@](C)(O)C1O.

What is the InChIKey of [(2R,4S)-5-(6-chloropurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylbutanoylsulfanyl)ethoxy]-oxophosphanium?

The InChIKey is OLGHQDGYLYXKOQ-SQNQNFNWSA-N. The full InChI is InChI=1S/C19H27ClN4O7PS/c1-5-18(2,3)17(26)33-7-6-29-32(28)30-8-11-13(25)19(4,27)16(31-11)24-10-23-12-14(20)21-9-22-15(12)24/h9-11,13,16,25,27H,5-8H2,1-4H3/q+1/t11-,13?,16?,19+/m1/s1.

What are the key properties of [(2R,4S)-5-(6-chloropurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylbutanoylsulfanyl)ethoxy]-oxophosphanium?

[(2R,4S)-5-(6-chloropurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylbutanoylsulfanyl)ethoxy]-oxophosphanium has a molecular weight of 521.94 g/mol, XLogP of 2.88, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4S)-5-(6-chloropurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylbutanoylsulfanyl)ethoxy]-oxophosphanium is sourced from PubChem (CID 173466599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).