[(2R,3S,5R)-5-[2-hexylsulfanyl-6-(methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate

C17H29N5O9P2S — CID 10626291

About [(2R,3S,5R)-5-[2-hexylsulfanyl-6-(methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate

[(2R,3S,5R)-5-[2-hexylsulfanyl-6-(methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate (PubChem CID 10626291) has the molecular formula C17H29N5O9P2S and a molecular weight of 541.46 g/mol. Its IUPAC name is [(2R,3S,5R)-5-[2-hexylsulfanyl-6-(methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3S,5R)-5-[2-hexylsulfanyl-6-(methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate
• PubChem CID: 10626291
• Molecular Formula: C17H29N5O9P2S
• Molecular Weight: 541.46 g/mol
• Exact Mass: 541.12
• IUPAC Name: [(2R,3S,5R)-5-[2-hexylsulfanyl-6-(methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate
• SMILES: CCCCCCSc1nc(NC)c2ncn([C@H]3C[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)O)O3)c2n1
• InChI: InChI=1S/C17H29N5O9P2S/c1-3-4-5-6-7-34-17-20-15(18-2)14-16(21-17)22(10-19-14)13-8-11(31-33(26,27)28)12(30-13)9-29-32(23,24)25/h10-13H,3-9H2,1-2H3,(H,18,20,21)(H2,23,24,25)(H2,26,27,28)/t11-,12+,13+/m0/s1
• InChIKey: BQPHCMZWQUVKCW-YNEHKIRRSA-N
• XLogP: 2.42
• TPSA: 198.38 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.46
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-[2-hexylsulfanyl-6-(methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate?

The IUPAC name of [(2R,3S,5R)-5-[2-hexylsulfanyl-6-(methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate (CID 10626291) is [(2R,3S,5R)-5-[2-hexylsulfanyl-6-(methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate.

What is the SMILES notation for [(2R,3S,5R)-5-[2-hexylsulfanyl-6-(methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate?

The canonical SMILES for [(2R,3S,5R)-5-[2-hexylsulfanyl-6-(methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate is CCCCCCSc1nc(NC)c2ncn([C@H]3C[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)O)O3)c2n1.

What is the InChIKey of [(2R,3S,5R)-5-[2-hexylsulfanyl-6-(methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate?

The InChIKey is BQPHCMZWQUVKCW-YNEHKIRRSA-N. The full InChI is InChI=1S/C17H29N5O9P2S/c1-3-4-5-6-7-34-17-20-15(18-2)14-16(21-17)22(10-19-14)13-8-11(31-33(26,27)28)12(30-13)9-29-32(23,24)25/h10-13H,3-9H2,1-2H3,(H,18,20,21)(H2,23,24,25)(H2,26,27,28)/t11-,12+,13+/m0/s1.

What are the key properties of [(2R,3S,5R)-5-[2-hexylsulfanyl-6-(methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate?

[(2R,3S,5R)-5-[2-hexylsulfanyl-6-(methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate has a molecular weight of 541.46 g/mol, XLogP of 2.42, 13 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-5-[2-hexylsulfanyl-6-(methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate is sourced from PubChem (CID 10626291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).