[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[(2,4,6-trimethoxyphenyl)methylsulfanylmethoxy]oxolan-2-yl]methoxy-hydroxy-oxophosphanium

C21H27N5O8PS+ — CID 139341910

About [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[(2,4,6-trimethoxyphenyl)methylsulfanylmethoxy]oxolan-2-yl]methoxy-hydroxy-oxophosphanium

[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[(2,4,6-trimethoxyphenyl)methylsulfanylmethoxy]oxolan-2-yl]methoxy-hydroxy-oxophosphanium (PubChem CID 139341910) has the molecular formula C21H27N5O8PS+ and a molecular weight of 540.52 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[(2,4,6-trimethoxyphenyl)methylsulfanylmethoxy]oxolan-2-yl]methoxy-hydroxy-oxophosphanium.

Molecular Properties

• Compound Name: [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[(2,4,6-trimethoxyphenyl)methylsulfanylmethoxy]oxolan-2-yl]methoxy-hydroxy-oxophosphanium
• PubChem CID: 139341910
• Molecular Formula: C21H27N5O8PS+
• Molecular Weight: 540.52 g/mol
• Exact Mass: 540.13
• IUPAC Name: [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[(2,4,6-trimethoxyphenyl)methylsulfanylmethoxy]oxolan-2-yl]methoxy-hydroxy-oxophosphanium
• SMILES: COc1cc(OC)c(CSCO[C@H]2C[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO[P+](=O)O)c(OC)c1
• InChI: InChI=1S/C21H26N5O8PS/c1-29-12-4-14(30-2)13(15(5-12)31-3)8-36-11-32-16-6-18(34-17(16)7-33-35(27)28)26-10-25-19-20(22)23-9-24-21(19)26/h4-5,9-10,16-18H,6-8,11H2,1-3H3,(H2-,22,23,24,27,28)/p+1/t16-,17+,18+/m0/s1
• InChIKey: UTDLKAKXWLWLBF-RCCFBDPRSA-O
• XLogP: 2.66
• TPSA: 162.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.52
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[(2,4,6-trimethoxyphenyl)methylsulfanylmethoxy]oxolan-2-yl]methoxy-hydroxy-oxophosphanium?

The IUPAC name of [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[(2,4,6-trimethoxyphenyl)methylsulfanylmethoxy]oxolan-2-yl]methoxy-hydroxy-oxophosphanium (CID 139341910) is [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[(2,4,6-trimethoxyphenyl)methylsulfanylmethoxy]oxolan-2-yl]methoxy-hydroxy-oxophosphanium.

What is the SMILES notation for [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[(2,4,6-trimethoxyphenyl)methylsulfanylmethoxy]oxolan-2-yl]methoxy-hydroxy-oxophosphanium?

The canonical SMILES for [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[(2,4,6-trimethoxyphenyl)methylsulfanylmethoxy]oxolan-2-yl]methoxy-hydroxy-oxophosphanium is COc1cc(OC)c(CSCO[C@H]2C[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO[P+](=O)O)c(OC)c1.

What is the InChIKey of [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[(2,4,6-trimethoxyphenyl)methylsulfanylmethoxy]oxolan-2-yl]methoxy-hydroxy-oxophosphanium?

The InChIKey is UTDLKAKXWLWLBF-RCCFBDPRSA-O. The full InChI is InChI=1S/C21H26N5O8PS/c1-29-12-4-14(30-2)13(15(5-12)31-3)8-36-11-32-16-6-18(34-17(16)7-33-35(27)28)26-10-25-19-20(22)23-9-24-21(19)26/h4-5,9-10,16-18H,6-8,11H2,1-3H3,(H2-,22,23,24,27,28)/p+1/t16-,17+,18+/m0/s1.

What are the key properties of [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[(2,4,6-trimethoxyphenyl)methylsulfanylmethoxy]oxolan-2-yl]methoxy-hydroxy-oxophosphanium?

[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[(2,4,6-trimethoxyphenyl)methylsulfanylmethoxy]oxolan-2-yl]methoxy-hydroxy-oxophosphanium has a molecular weight of 540.52 g/mol, XLogP of 2.66, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[(2,4,6-trimethoxyphenyl)methylsulfanylmethoxy]oxolan-2-yl]methoxy-hydroxy-oxophosphanium is sourced from PubChem (CID 139341910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).