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

C25H26F2N5O8PS — CID 118294294

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

(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[bis(4-methoxyphenoxy)phosphinothioyloxymethyl]-2-(difluoromethyl)oxolane-3,4-diol (PubChem CID 118294294) has the molecular formula C25H26F2N5O8PS and a molecular weight of 625.55 g/mol. Its IUPAC name is (2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[bis(4-methoxyphenoxy)phosphinothioyloxymethyl]-2-(difluoromethyl)oxolane-3,4-diol.

Molecular Properties

• Compound Name: (2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[bis(4-methoxyphenoxy)phosphinothioyloxymethyl]-2-(difluoromethyl)oxolane-3,4-diol
• PubChem CID: 118294294
• Molecular Formula: C25H26F2N5O8PS
• Molecular Weight: 625.55 g/mol
• Exact Mass: 625.12
• IUPAC Name: (2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[bis(4-methoxyphenoxy)phosphinothioyloxymethyl]-2-(difluoromethyl)oxolane-3,4-diol
• SMILES: COc1ccc(OP(=S)(OC[C@@]2(C(F)F)O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)Oc2ccc(OC)cc2)cc1
• InChI: InChI=1S/C25H26F2N5O8PS/c1-35-14-3-7-16(8-4-14)39-41(42,40-17-9-5-15(36-2)6-10-17)37-11-25(24(26)27)20(34)19(33)23(38-25)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-/m1/s1
• InChIKey: YKZQUNDETRTYAG-KAQDMCDHSA-N
• XLogP: 3.08
• TPSA: 165.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.55
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[bis(4-methoxyphenoxy)phosphinothioyloxymethyl]-2-(difluoromethyl)oxolane-3,4-diol (CID 118294294) is (2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[bis(4-methoxyphenoxy)phosphinothioyloxymethyl]-2-(difluoromethyl)oxolane-3,4-diol.

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

The canonical SMILES for (2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[bis(4-methoxyphenoxy)phosphinothioyloxymethyl]-2-(difluoromethyl)oxolane-3,4-diol is COc1ccc(OP(=S)(OC[C@@]2(C(F)F)O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)Oc2ccc(OC)cc2)cc1.

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

The InChIKey is YKZQUNDETRTYAG-KAQDMCDHSA-N. The full InChI is InChI=1S/C25H26F2N5O8PS/c1-35-14-3-7-16(8-4-14)39-41(42,40-17-9-5-15(36-2)6-10-17)37-11-25(24(26)27)20(34)19(33)23(38-25)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-/m1/s1.

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

(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[bis(4-methoxyphenoxy)phosphinothioyloxymethyl]-2-(difluoromethyl)oxolane-3,4-diol has a molecular weight of 625.55 g/mol, XLogP of 3.08, 11 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[bis(4-methoxyphenoxy)phosphinothioyloxymethyl]-2-(difluoromethyl)oxolane-3,4-diol is sourced from PubChem (CID 118294294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).