9-[(2R,3R,4R,5R)-5-[[(2R,3aR,6S,7aR)-3a-methyl-6-prop-1-en-2-yl-2-sulfanylidene-5,6,7,7a-tetrahydro-4H-benzo[d][1,3,2]oxathiaphosphol-2-yl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-fluorooxolan-2-yl]purin-6-amine

C26H41FN5O4PS2Si — CID 153444306

About 9-[(2R,3R,4R,5R)-5-[[(2R,3aR,6S,7aR)-3a-methyl-6-prop-1-en-2-yl-2-sulfanylidene-5,6,7,7a-tetrahydro-4H-benzo[d][1,3,2]oxathiaphosphol-2-yl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-fluorooxolan-2-yl]purin-6-amine

9-[(2R,3R,4R,5R)-5-[[(2R,3aR,6S,7aR)-3a-methyl-6-prop-1-en-2-yl-2-sulfanylidene-5,6,7,7a-tetrahydro-4H-benzo[d][1,3,2]oxathiaphosphol-2-yl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-fluorooxolan-2-yl]purin-6-amine (PubChem CID 153444306) has the molecular formula C26H41FN5O4PS2Si and a molecular weight of 629.84 g/mol. Its IUPAC name is 9-[(2R,3R,4R,5R)-5-[[(2R,3aR,6S,7aR)-3a-methyl-6-prop-1-en-2-yl-2-sulfanylidene-5,6,7,7a-tetrahydro-4H-benzo[d][1,3,2]oxathiaphosphol-2-yl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-fluorooxolan-2-yl]purin-6-amine.

Molecular Properties

• Compound Name: 9-[(2R,3R,4R,5R)-5-[[(2R,3aR,6S,7aR)-3a-methyl-6-prop-1-en-2-yl-2-sulfanylidene-5,6,7,7a-tetrahydro-4H-benzo[d][1,3,2]oxathiaphosphol-2-yl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-fluorooxolan-2-yl]purin-6-amine
• PubChem CID: 153444306
• Molecular Formula: C26H41FN5O4PS2Si
• Molecular Weight: 629.84 g/mol
• Exact Mass: 629.21
• IUPAC Name: 9-[(2R,3R,4R,5R)-5-[[(2R,3aR,6S,7aR)-3a-methyl-6-prop-1-en-2-yl-2-sulfanylidene-5,6,7,7a-tetrahydro-4H-benzo[d][1,3,2]oxathiaphosphol-2-yl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-fluorooxolan-2-yl]purin-6-amine
• SMILES: C=C(C)[C@H]1CC[C@@]2(C)S[P@](=S)(OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](F)[C@@H]3O[Si](C)(C)C(C)(C)C)O[C@@H]2C1
• InChI: InChI=1S/C26H41FN5O4PS2Si/c1-15(2)16-9-10-26(6)18(11-16)35-37(38,39-26)33-12-17-21(36-40(7,8)25(3,4)5)19(27)24(34-17)32-14-31-20-22(28)29-13-30-23(20)32/h13-14,16-19,21,24H,1,9-12H2,2-8H3,(H2,28,29,30)/t16-,17+,18+,19+,21+,24+,26+,37+/m0/s1
• InChIKey: QWXNDEGQCHOFLX-OGFCXKLSSA-N
• XLogP: 6.54
• TPSA: 106.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	629.84
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[(2R,3R,4R,5R)-5-[[(2R,3aR,6S,7aR)-3a-methyl-6-prop-1-en-2-yl-2-sulfanylidene-5,6,7,7a-tetrahydro-4H-benzo[d][1,3,2]oxathiaphosphol-2-yl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-fluorooxolan-2-yl]purin-6-amine?

The IUPAC name of 9-[(2R,3R,4R,5R)-5-[[(2R,3aR,6S,7aR)-3a-methyl-6-prop-1-en-2-yl-2-sulfanylidene-5,6,7,7a-tetrahydro-4H-benzo[d][1,3,2]oxathiaphosphol-2-yl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-fluorooxolan-2-yl]purin-6-amine (CID 153444306) is 9-[(2R,3R,4R,5R)-5-[[(2R,3aR,6S,7aR)-3a-methyl-6-prop-1-en-2-yl-2-sulfanylidene-5,6,7,7a-tetrahydro-4H-benzo[d][1,3,2]oxathiaphosphol-2-yl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-fluorooxolan-2-yl]purin-6-amine.

What is the SMILES notation for 9-[(2R,3R,4R,5R)-5-[[(2R,3aR,6S,7aR)-3a-methyl-6-prop-1-en-2-yl-2-sulfanylidene-5,6,7,7a-tetrahydro-4H-benzo[d][1,3,2]oxathiaphosphol-2-yl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-fluorooxolan-2-yl]purin-6-amine?

The canonical SMILES for 9-[(2R,3R,4R,5R)-5-[[(2R,3aR,6S,7aR)-3a-methyl-6-prop-1-en-2-yl-2-sulfanylidene-5,6,7,7a-tetrahydro-4H-benzo[d][1,3,2]oxathiaphosphol-2-yl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-fluorooxolan-2-yl]purin-6-amine is C=C(C)[C@H]1CC[C@@]2(C)S[P@](=S)(OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](F)[C@@H]3O[Si](C)(C)C(C)(C)C)O[C@@H]2C1.

What is the InChIKey of 9-[(2R,3R,4R,5R)-5-[[(2R,3aR,6S,7aR)-3a-methyl-6-prop-1-en-2-yl-2-sulfanylidene-5,6,7,7a-tetrahydro-4H-benzo[d][1,3,2]oxathiaphosphol-2-yl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-fluorooxolan-2-yl]purin-6-amine?

The InChIKey is QWXNDEGQCHOFLX-OGFCXKLSSA-N. The full InChI is InChI=1S/C26H41FN5O4PS2Si/c1-15(2)16-9-10-26(6)18(11-16)35-37(38,39-26)33-12-17-21(36-40(7,8)25(3,4)5)19(27)24(34-17)32-14-31-20-22(28)29-13-30-23(20)32/h13-14,16-19,21,24H,1,9-12H2,2-8H3,(H2,28,29,30)/t16-,17+,18+,19+,21+,24+,26+,37+/m0/s1.

What are the key properties of 9-[(2R,3R,4R,5R)-5-[[(2R,3aR,6S,7aR)-3a-methyl-6-prop-1-en-2-yl-2-sulfanylidene-5,6,7,7a-tetrahydro-4H-benzo[d][1,3,2]oxathiaphosphol-2-yl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-fluorooxolan-2-yl]purin-6-amine?

9-[(2R,3R,4R,5R)-5-[[(2R,3aR,6S,7aR)-3a-methyl-6-prop-1-en-2-yl-2-sulfanylidene-5,6,7,7a-tetrahydro-4H-benzo[d][1,3,2]oxathiaphosphol-2-yl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-fluorooxolan-2-yl]purin-6-amine has a molecular weight of 629.84 g/mol, XLogP of 6.54, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(2R,3R,4R,5R)-5-[[(2R,3aR,6S,7aR)-3a-methyl-6-prop-1-en-2-yl-2-sulfanylidene-5,6,7,7a-tetrahydro-4H-benzo[d][1,3,2]oxathiaphosphol-2-yl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-fluorooxolan-2-yl]purin-6-amine is sourced from PubChem (CID 153444306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).