9-[(2R,5S)-3,4-dimethyl-5-[(2-sulfanylidene-1,3,6,7,2λ5-dioxadithiaphosphonan-2-yl)oxymethyl]oxolan-2-yl]purin-6-amine

C16H24N5O4PS3 — CID 59637482

About 9-[(2R,5S)-3,4-dimethyl-5-[(2-sulfanylidene-1,3,6,7,2λ5-dioxadithiaphosphonan-2-yl)oxymethyl]oxolan-2-yl]purin-6-amine

9-[(2R,5S)-3,4-dimethyl-5-[(2-sulfanylidene-1,3,6,7,2λ5-dioxadithiaphosphonan-2-yl)oxymethyl]oxolan-2-yl]purin-6-amine (PubChem CID 59637482) has the molecular formula C16H24N5O4PS3 and a molecular weight of 477.57 g/mol. Its IUPAC name is 9-[(2R,5S)-3,4-dimethyl-5-[(2-sulfanylidene-1,3,6,7,2λ5-dioxadithiaphosphonan-2-yl)oxymethyl]oxolan-2-yl]purin-6-amine.

Molecular Properties

• Compound Name: 9-[(2R,5S)-3,4-dimethyl-5-[(2-sulfanylidene-1,3,6,7,2λ5-dioxadithiaphosphonan-2-yl)oxymethyl]oxolan-2-yl]purin-6-amine
• PubChem CID: 59637482
• Molecular Formula: C16H24N5O4PS3
• Molecular Weight: 477.57 g/mol
• Exact Mass: 477.07
• IUPAC Name: 9-[(2R,5S)-3,4-dimethyl-5-[(2-sulfanylidene-1,3,6,7,2λ5-dioxadithiaphosphonan-2-yl)oxymethyl]oxolan-2-yl]purin-6-amine
• SMILES: CC1C(C)[C@@H](COP2(=S)OCCSSCCO2)O[C@H]1n1cnc2c(N)ncnc21
• InChI: InChI=1S/C16H24N5O4PS3/c1-10-11(2)16(21-9-20-13-14(17)18-8-19-15(13)21)25-12(10)7-24-26(27)22-3-5-28-29-6-4-23-26/h8-12,16H,3-7H2,1-2H3,(H2,17,18,19)/t10?,11?,12-,16-/m1/s1
• InChIKey: CBQCBYCYTPYOFR-CUJYKCCASA-N
• XLogP: 3.25
• TPSA: 106.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.57
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[(2R,5S)-3,4-dimethyl-5-[(2-sulfanylidene-1,3,6,7,2λ5-dioxadithiaphosphonan-2-yl)oxymethyl]oxolan-2-yl]purin-6-amine?

The IUPAC name of 9-[(2R,5S)-3,4-dimethyl-5-[(2-sulfanylidene-1,3,6,7,2λ5-dioxadithiaphosphonan-2-yl)oxymethyl]oxolan-2-yl]purin-6-amine (CID 59637482) is 9-[(2R,5S)-3,4-dimethyl-5-[(2-sulfanylidene-1,3,6,7,2λ5-dioxadithiaphosphonan-2-yl)oxymethyl]oxolan-2-yl]purin-6-amine.

What is the SMILES notation for 9-[(2R,5S)-3,4-dimethyl-5-[(2-sulfanylidene-1,3,6,7,2λ5-dioxadithiaphosphonan-2-yl)oxymethyl]oxolan-2-yl]purin-6-amine?

The canonical SMILES for 9-[(2R,5S)-3,4-dimethyl-5-[(2-sulfanylidene-1,3,6,7,2λ5-dioxadithiaphosphonan-2-yl)oxymethyl]oxolan-2-yl]purin-6-amine is CC1C(C)[C@@H](COP2(=S)OCCSSCCO2)O[C@H]1n1cnc2c(N)ncnc21.

What is the InChIKey of 9-[(2R,5S)-3,4-dimethyl-5-[(2-sulfanylidene-1,3,6,7,2λ5-dioxadithiaphosphonan-2-yl)oxymethyl]oxolan-2-yl]purin-6-amine?

The InChIKey is CBQCBYCYTPYOFR-CUJYKCCASA-N. The full InChI is InChI=1S/C16H24N5O4PS3/c1-10-11(2)16(21-9-20-13-14(17)18-8-19-15(13)21)25-12(10)7-24-26(27)22-3-5-28-29-6-4-23-26/h8-12,16H,3-7H2,1-2H3,(H2,17,18,19)/t10?,11?,12-,16-/m1/s1.

What are the key properties of 9-[(2R,5S)-3,4-dimethyl-5-[(2-sulfanylidene-1,3,6,7,2λ5-dioxadithiaphosphonan-2-yl)oxymethyl]oxolan-2-yl]purin-6-amine?

9-[(2R,5S)-3,4-dimethyl-5-[(2-sulfanylidene-1,3,6,7,2λ5-dioxadithiaphosphonan-2-yl)oxymethyl]oxolan-2-yl]purin-6-amine has a molecular weight of 477.57 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(2R,5S)-3,4-dimethyl-5-[(2-sulfanylidene-1,3,6,7,2λ5-dioxadithiaphosphonan-2-yl)oxymethyl]oxolan-2-yl]purin-6-amine is sourced from PubChem (CID 59637482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).