bis[[3,4-dihydroxy-5-(6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl] (4-nitrophenyl) phosphate

C26H26N9O12PS2 — CID 4017538

About bis[[3,4-dihydroxy-5-(6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl] (4-nitrophenyl) phosphate

bis[[3,4-dihydroxy-5-(6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl] (4-nitrophenyl) phosphate (PubChem CID 4017538) has the molecular formula C26H26N9O12PS2 and a molecular weight of 751.65 g/mol. Its IUPAC name is bis[[3,4-dihydroxy-5-(6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl] (4-nitrophenyl) phosphate.

Molecular Properties

• Compound Name: bis[[3,4-dihydroxy-5-(6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl] (4-nitrophenyl) phosphate
• PubChem CID: 4017538
• Molecular Formula: C26H26N9O12PS2
• Molecular Weight: 751.65 g/mol
• Exact Mass: 751.09
• IUPAC Name: bis[[3,4-dihydroxy-5-(6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl] (4-nitrophenyl) phosphate
• SMILES: O=[N+]([O-])c1ccc(OP(=O)(OCC2OC(n3cnc4c(=S)nc[nH]c43)C(O)C2O)OCC2OC(n3cnc4c(=S)nc[nH]c43)C(O)C2O)cc1
• InChI: InChI=1S/C26H26N9O12PS2/c36-17-13(45-25(19(17)38)33-9-31-15-21(33)27-7-29-23(15)49)5-43-48(42,47-12-3-1-11(2-4-12)35(40)41)44-6-14-18(37)20(39)26(46-14)34-10-32-16-22(34)28-8-30-24(16)50/h1-4,7-10,13-14,17-20,25-26,36-39H,5-6H2,(H,27,29,49)(H,28,30,50)
• InChIKey: VCLRAXGOEMQELY-UHFFFAOYSA-N
• XLogP: 1.36
• TPSA: 280.28 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	751.65
LogP ≤ 5	1.36
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis[[3,4-dihydroxy-5-(6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl] (4-nitrophenyl) phosphate?

The IUPAC name of bis[[3,4-dihydroxy-5-(6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl] (4-nitrophenyl) phosphate (CID 4017538) is bis[[3,4-dihydroxy-5-(6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl] (4-nitrophenyl) phosphate.

What is the SMILES notation for bis[[3,4-dihydroxy-5-(6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl] (4-nitrophenyl) phosphate?

The canonical SMILES for bis[[3,4-dihydroxy-5-(6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl] (4-nitrophenyl) phosphate is O=[N+]([O-])c1ccc(OP(=O)(OCC2OC(n3cnc4c(=S)nc[nH]c43)C(O)C2O)OCC2OC(n3cnc4c(=S)nc[nH]c43)C(O)C2O)cc1.

What is the InChIKey of bis[[3,4-dihydroxy-5-(6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl] (4-nitrophenyl) phosphate?

The InChIKey is VCLRAXGOEMQELY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N9O12PS2/c36-17-13(45-25(19(17)38)33-9-31-15-21(33)27-7-29-23(15)49)5-43-48(42,47-12-3-1-11(2-4-12)35(40)41)44-6-14-18(37)20(39)26(46-14)34-10-32-16-22(34)28-8-30-24(16)50/h1-4,7-10,13-14,17-20,25-26,36-39H,5-6H2,(H,27,29,49)(H,28,30,50).

What are the key properties of bis[[3,4-dihydroxy-5-(6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl] (4-nitrophenyl) phosphate?

bis[[3,4-dihydroxy-5-(6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl] (4-nitrophenyl) phosphate has a molecular weight of 751.65 g/mol, XLogP of 1.36, 11 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for bis[[3,4-dihydroxy-5-(6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl] (4-nitrophenyl) phosphate is sourced from PubChem (CID 4017538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).