[(2R,3S,4R,5R)-5-[2-amino-6-(trideuteriomethylsulfanyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate

C11H17N5O10P2S — CID 169443918

About [(2R,3S,4R,5R)-5-[2-amino-6-(trideuteriomethylsulfanyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate

[(2R,3S,4R,5R)-5-[2-amino-6-(trideuteriomethylsulfanyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate (PubChem CID 169443918) has the molecular formula C11H17N5O10P2S and a molecular weight of 476.32 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-[2-amino-6-(trideuteriomethylsulfanyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-5-[2-amino-6-(trideuteriomethylsulfanyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
• PubChem CID: 169443918
• Molecular Formula: C11H17N5O10P2S
• Molecular Weight: 476.32 g/mol
• Exact Mass: 476.04
• IUPAC Name: [(2R,3S,4R,5R)-5-[2-amino-6-(trideuteriomethylsulfanyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
• SMILES: [2H]C([2H])([2H])Sc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C11H17N5O10P2S/c1-29-9-5-8(14-11(12)15-9)16(3-13-5)10-7(18)6(17)4(25-10)2-24-28(22,23)26-27(19,20)21/h3-4,6-7,10,17-18H,2H2,1H3,(H,22,23)(H2,12,14,15)(H2,19,20,21)/t4-,6-,7-,10-/m1/s1/i1D3
• InChIKey: PCBXOQKNLUKMBL-IKRHYSCUSA-N
• XLogP: -1.02
• TPSA: 232.60 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	476.32
LogP ≤ 5	-1.02
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

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-[2-amino-6-(trideuteriomethylsulfanyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate?

The IUPAC name of [(2R,3S,4R,5R)-5-[2-amino-6-(trideuteriomethylsulfanyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate (CID 169443918) is [(2R,3S,4R,5R)-5-[2-amino-6-(trideuteriomethylsulfanyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate.

What is the SMILES notation for [(2R,3S,4R,5R)-5-[2-amino-6-(trideuteriomethylsulfanyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate?

The canonical SMILES for [(2R,3S,4R,5R)-5-[2-amino-6-(trideuteriomethylsulfanyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate is [2H]C([2H])([2H])Sc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O.

What is the InChIKey of [(2R,3S,4R,5R)-5-[2-amino-6-(trideuteriomethylsulfanyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate?

The InChIKey is PCBXOQKNLUKMBL-IKRHYSCUSA-N. The full InChI is InChI=1S/C11H17N5O10P2S/c1-29-9-5-8(14-11(12)15-9)16(3-13-5)10-7(18)6(17)4(25-10)2-24-28(22,23)26-27(19,20)21/h3-4,6-7,10,17-18H,2H2,1H3,(H,22,23)(H2,12,14,15)(H2,19,20,21)/t4-,6-,7-,10-/m1/s1/i1D3.

What are the key properties of [(2R,3S,4R,5R)-5-[2-amino-6-(trideuteriomethylsulfanyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate?

[(2R,3S,4R,5R)-5-[2-amino-6-(trideuteriomethylsulfanyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate has a molecular weight of 476.32 g/mol, XLogP of -1.02, 8 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-5-[2-amino-6-(trideuteriomethylsulfanyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate is sourced from PubChem (CID 169443918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).