(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-2-[bis(4-methylphenoxy)phosphinothioyloxymethyl]-2-(difluoromethyl)oxolane-3,4-diol

C25H26F2N5O6PS — CID 118299934

About (2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-2-[bis(4-methylphenoxy)phosphinothioyloxymethyl]-2-(difluoromethyl)oxolane-3,4-diol

(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-2-[bis(4-methylphenoxy)phosphinothioyloxymethyl]-2-(difluoromethyl)oxolane-3,4-diol (PubChem CID 118299934) has the molecular formula C25H26F2N5O6PS and a molecular weight of 593.55 g/mol. Its IUPAC name is (2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-2-[bis(4-methylphenoxy)phosphinothioyloxymethyl]-2-(difluoromethyl)oxolane-3,4-diol.

Molecular Properties

• Compound Name: (2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-2-[bis(4-methylphenoxy)phosphinothioyloxymethyl]-2-(difluoromethyl)oxolane-3,4-diol
• PubChem CID: 118299934
• Molecular Formula: C25H26F2N5O6PS
• Molecular Weight: 593.55 g/mol
• Exact Mass: 593.13
• IUPAC Name: (2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-2-[bis(4-methylphenoxy)phosphinothioyloxymethyl]-2-(difluoromethyl)oxolane-3,4-diol
• SMILES: Cc1ccc(OP(=S)(OC[C@@]2(C(F)F)O[C@@H](n3cnc4c(N)ncnc43)[C@@H](O)[C@@H]2O)Oc2ccc(C)cc2)cc1
• InChI: InChI=1S/C25H26F2N5O6PS/c1-14-3-7-16(8-4-14)37-39(40,38-17-9-5-15(2)6-10-17)35-11-25(24(26)27)20(34)19(33)23(36-25)32-13-31-18-21(28)29-12-30-22(18)32/h3-10,12-13,19-20,23-24,33-34H,11H2,1-2H3,(H2,28,29,30)/t19-,20-,23+,25+/m0/s1
• InChIKey: CVQDQUKKASUINI-VRKOAZSQSA-N
• XLogP: 3.68
• TPSA: 147.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.55
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-2-[bis(4-methylphenoxy)phosphinothioyloxymethyl]-2-(difluoromethyl)oxolane-3,4-diol?

The IUPAC name of (2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-2-[bis(4-methylphenoxy)phosphinothioyloxymethyl]-2-(difluoromethyl)oxolane-3,4-diol (CID 118299934) is (2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-2-[bis(4-methylphenoxy)phosphinothioyloxymethyl]-2-(difluoromethyl)oxolane-3,4-diol.

What is the SMILES notation for (2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-2-[bis(4-methylphenoxy)phosphinothioyloxymethyl]-2-(difluoromethyl)oxolane-3,4-diol?

The canonical SMILES for (2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-2-[bis(4-methylphenoxy)phosphinothioyloxymethyl]-2-(difluoromethyl)oxolane-3,4-diol is Cc1ccc(OP(=S)(OC[C@@]2(C(F)F)O[C@@H](n3cnc4c(N)ncnc43)[C@@H](O)[C@@H]2O)Oc2ccc(C)cc2)cc1.

What is the InChIKey of (2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-2-[bis(4-methylphenoxy)phosphinothioyloxymethyl]-2-(difluoromethyl)oxolane-3,4-diol?

The InChIKey is CVQDQUKKASUINI-VRKOAZSQSA-N. The full InChI is InChI=1S/C25H26F2N5O6PS/c1-14-3-7-16(8-4-14)37-39(40,38-17-9-5-15(2)6-10-17)35-11-25(24(26)27)20(34)19(33)23(36-25)32-13-31-18-21(28)29-12-30-22(18)32/h3-10,12-13,19-20,23-24,33-34H,11H2,1-2H3,(H2,28,29,30)/t19-,20-,23+,25+/m0/s1.

What are the key properties of (2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-2-[bis(4-methylphenoxy)phosphinothioyloxymethyl]-2-(difluoromethyl)oxolane-3,4-diol?

(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-2-[bis(4-methylphenoxy)phosphinothioyloxymethyl]-2-(difluoromethyl)oxolane-3,4-diol has a molecular weight of 593.55 g/mol, XLogP of 3.68, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-2-[bis(4-methylphenoxy)phosphinothioyloxymethyl]-2-(difluoromethyl)oxolane-3,4-diol is sourced from PubChem (CID 118299934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).