4-(tritiomethylsulfanyloxy)-5-[(2S,4R,5R)-4-(tritiomethylsulfanyloxy)-5-(tritiomethylsulfanyloxymethyl)-3-tritiooxyoxolan-2-yl]pyrimidin-2-amine

C12H19N3O5S3 — CID 59098867

About 4-(tritiomethylsulfanyloxy)-5-[(2S,4R,5R)-4-(tritiomethylsulfanyloxy)-5-(tritiomethylsulfanyloxymethyl)-3-tritiooxyoxolan-2-yl]pyrimidin-2-amine

4-(tritiomethylsulfanyloxy)-5-[(2S,4R,5R)-4-(tritiomethylsulfanyloxy)-5-(tritiomethylsulfanyloxymethyl)-3-tritiooxyoxolan-2-yl]pyrimidin-2-amine (PubChem CID 59098867) has the molecular formula C12H19N3O5S3 and a molecular weight of 389.53 g/mol. Its IUPAC name is 4-(tritiomethylsulfanyloxy)-5-[(2S,4R,5R)-4-(tritiomethylsulfanyloxy)-5-(tritiomethylsulfanyloxymethyl)-3-tritiooxyoxolan-2-yl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-(tritiomethylsulfanyloxy)-5-[(2S,4R,5R)-4-(tritiomethylsulfanyloxy)-5-(tritiomethylsulfanyloxymethyl)-3-tritiooxyoxolan-2-yl]pyrimidin-2-amine
• PubChem CID: 59098867
• Molecular Formula: C12H19N3O5S3
• Molecular Weight: 389.53 g/mol
• Exact Mass: 389.08
• IUPAC Name: 4-(tritiomethylsulfanyloxy)-5-[(2S,4R,5R)-4-(tritiomethylsulfanyloxy)-5-(tritiomethylsulfanyloxymethyl)-3-tritiooxyoxolan-2-yl]pyrimidin-2-amine
• SMILES: [3H]CSOC[C@H]1O[C@@H](c2cnc(N)nc2OSC[3H])C(O[3H])[C@H]1OSC[3H]
• InChI: InChI=1S/C12H19N3O5S3/c1-21-17-5-7-10(19-22-2)8(16)9(18-7)6-4-14-12(13)15-11(6)20-23-3/h4,7-10,16H,5H2,1-3H3,(H2,13,14,15)/t7-,8?,9+,10+/m1/s1/i1T,2T,3T,16T
• InChIKey: JBMDKRLIVZVSRT-IKEDCIKVSA-N
• XLogP: 1.47
• TPSA: 108.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	389.53
LogP ≤ 5	1.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(tritiomethylsulfanyloxy)-5-[(2S,4R,5R)-4-(tritiomethylsulfanyloxy)-5-(tritiomethylsulfanyloxymethyl)-3-tritiooxyoxolan-2-yl]pyrimidin-2-amine?

The IUPAC name of 4-(tritiomethylsulfanyloxy)-5-[(2S,4R,5R)-4-(tritiomethylsulfanyloxy)-5-(tritiomethylsulfanyloxymethyl)-3-tritiooxyoxolan-2-yl]pyrimidin-2-amine (CID 59098867) is 4-(tritiomethylsulfanyloxy)-5-[(2S,4R,5R)-4-(tritiomethylsulfanyloxy)-5-(tritiomethylsulfanyloxymethyl)-3-tritiooxyoxolan-2-yl]pyrimidin-2-amine.

What is the SMILES notation for 4-(tritiomethylsulfanyloxy)-5-[(2S,4R,5R)-4-(tritiomethylsulfanyloxy)-5-(tritiomethylsulfanyloxymethyl)-3-tritiooxyoxolan-2-yl]pyrimidin-2-amine?

The canonical SMILES for 4-(tritiomethylsulfanyloxy)-5-[(2S,4R,5R)-4-(tritiomethylsulfanyloxy)-5-(tritiomethylsulfanyloxymethyl)-3-tritiooxyoxolan-2-yl]pyrimidin-2-amine is [3H]CSOC[C@H]1O[C@@H](c2cnc(N)nc2OSC[3H])C(O[3H])[C@H]1OSC[3H].

What is the InChIKey of 4-(tritiomethylsulfanyloxy)-5-[(2S,4R,5R)-4-(tritiomethylsulfanyloxy)-5-(tritiomethylsulfanyloxymethyl)-3-tritiooxyoxolan-2-yl]pyrimidin-2-amine?

The InChIKey is JBMDKRLIVZVSRT-IKEDCIKVSA-N. The full InChI is InChI=1S/C12H19N3O5S3/c1-21-17-5-7-10(19-22-2)8(16)9(18-7)6-4-14-12(13)15-11(6)20-23-3/h4,7-10,16H,5H2,1-3H3,(H2,13,14,15)/t7-,8?,9+,10+/m1/s1/i1T,2T,3T,16T.

What are the key properties of 4-(tritiomethylsulfanyloxy)-5-[(2S,4R,5R)-4-(tritiomethylsulfanyloxy)-5-(tritiomethylsulfanyloxymethyl)-3-tritiooxyoxolan-2-yl]pyrimidin-2-amine?

4-(tritiomethylsulfanyloxy)-5-[(2S,4R,5R)-4-(tritiomethylsulfanyloxy)-5-(tritiomethylsulfanyloxymethyl)-3-tritiooxyoxolan-2-yl]pyrimidin-2-amine has a molecular weight of 389.53 g/mol, XLogP of 1.47, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(tritiomethylsulfanyloxy)-5-[(2S,4R,5R)-4-(tritiomethylsulfanyloxy)-5-(tritiomethylsulfanyloxymethyl)-3-tritiooxyoxolan-2-yl]pyrimidin-2-amine is sourced from PubChem (CID 59098867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).