9-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(2-sulfanylidene-1,3,2λ5-dithiaphospholan-2-yl)oxy]oxolan-2-yl]-3H-purine-2,6-dione

C18H29N4O5PS3Si — CID 150788830

About 9-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(2-sulfanylidene-1,3,2λ5-dithiaphospholan-2-yl)oxy]oxolan-2-yl]-3H-purine-2,6-dione

9-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(2-sulfanylidene-1,3,2λ5-dithiaphospholan-2-yl)oxy]oxolan-2-yl]-3H-purine-2,6-dione (PubChem CID 150788830) has the molecular formula C18H29N4O5PS3Si and a molecular weight of 536.71 g/mol. Its IUPAC name is 9-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(2-sulfanylidene-1,3,2λ5-dithiaphospholan-2-yl)oxy]oxolan-2-yl]-3H-purine-2,6-dione.

Molecular Properties

• Compound Name: 9-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(2-sulfanylidene-1,3,2λ5-dithiaphospholan-2-yl)oxy]oxolan-2-yl]-3H-purine-2,6-dione
• PubChem CID: 150788830
• Molecular Formula: C18H29N4O5PS3Si
• Molecular Weight: 536.71 g/mol
• Exact Mass: 536.08
• IUPAC Name: 9-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(2-sulfanylidene-1,3,2λ5-dithiaphospholan-2-yl)oxy]oxolan-2-yl]-3H-purine-2,6-dione
• SMILES: CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(=O)[nH]c32)C[C@@H]1OP1(=S)SCCS1
• InChI: InChI=1S/C18H29N4O5PS3Si/c1-18(2,3)32(4,5)25-9-12-11(27-28(29)30-6-7-31-28)8-13(26-12)22-10-19-14-15(22)20-17(24)21-16(14)23/h10-13H,6-9H2,1-5H3,(H2,20,21,23,24)/t11-,12+,13+/m0/s1
• InChIKey: KDKMDWKSLBCEFH-YNEHKIRRSA-N
• XLogP: 3.81
• TPSA: 111.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.71
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(2-sulfanylidene-1,3,2λ5-dithiaphospholan-2-yl)oxy]oxolan-2-yl]-3H-purine-2,6-dione?

The IUPAC name of 9-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(2-sulfanylidene-1,3,2λ5-dithiaphospholan-2-yl)oxy]oxolan-2-yl]-3H-purine-2,6-dione (CID 150788830) is 9-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(2-sulfanylidene-1,3,2λ5-dithiaphospholan-2-yl)oxy]oxolan-2-yl]-3H-purine-2,6-dione.

What is the SMILES notation for 9-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(2-sulfanylidene-1,3,2λ5-dithiaphospholan-2-yl)oxy]oxolan-2-yl]-3H-purine-2,6-dione?

The canonical SMILES for 9-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(2-sulfanylidene-1,3,2λ5-dithiaphospholan-2-yl)oxy]oxolan-2-yl]-3H-purine-2,6-dione is CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(=O)[nH]c32)C[C@@H]1OP1(=S)SCCS1.

What is the InChIKey of 9-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(2-sulfanylidene-1,3,2λ5-dithiaphospholan-2-yl)oxy]oxolan-2-yl]-3H-purine-2,6-dione?

The InChIKey is KDKMDWKSLBCEFH-YNEHKIRRSA-N. The full InChI is InChI=1S/C18H29N4O5PS3Si/c1-18(2,3)32(4,5)25-9-12-11(27-28(29)30-6-7-31-28)8-13(26-12)22-10-19-14-15(22)20-17(24)21-16(14)23/h10-13H,6-9H2,1-5H3,(H2,20,21,23,24)/t11-,12+,13+/m0/s1.

What are the key properties of 9-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(2-sulfanylidene-1,3,2λ5-dithiaphospholan-2-yl)oxy]oxolan-2-yl]-3H-purine-2,6-dione?

9-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(2-sulfanylidene-1,3,2λ5-dithiaphospholan-2-yl)oxy]oxolan-2-yl]-3H-purine-2,6-dione has a molecular weight of 536.71 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(2-sulfanylidene-1,3,2λ5-dithiaphospholan-2-yl)oxy]oxolan-2-yl]-3H-purine-2,6-dione is sourced from PubChem (CID 150788830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).