3-[(1S,6R,8R,10S,15R,17R,18R)-3-hydroxy-18-[[hydroxy-di(propan-2-yl)silyl]oxy-di(propan-2-yl)silyl]oxy-12-oxo-8-pyrimidin-4-yloxy-12-sulfanyl-3-sulfanylidene-2,4,11,13-tetraoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one

C32H53N7O11P2S2Si2 — CID 162446418

About 3-[(1S,6R,8R,10S,15R,17R,18R)-3-hydroxy-18-[[hydroxy-di(propan-2-yl)silyl]oxy-di(propan-2-yl)silyl]oxy-12-oxo-8-pyrimidin-4-yloxy-12-sulfanyl-3-sulfanylidene-2,4,11,13-tetraoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one

3-[(1S,6R,8R,10S,15R,17R,18R)-3-hydroxy-18-[[hydroxy-di(propan-2-yl)silyl]oxy-di(propan-2-yl)silyl]oxy-12-oxo-8-pyrimidin-4-yloxy-12-sulfanyl-3-sulfanylidene-2,4,11,13-tetraoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one (PubChem CID 162446418) has the molecular formula C32H53N7O11P2S2Si2 and a molecular weight of 894.07 g/mol. Its IUPAC name is 3-[(1S,6R,8R,10S,15R,17R,18R)-3-hydroxy-18-[[hydroxy-di(propan-2-yl)silyl]oxy-di(propan-2-yl)silyl]oxy-12-oxo-8-pyrimidin-4-yloxy-12-sulfanyl-3-sulfanylidene-2,4,11,13-tetraoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 3-[(1S,6R,8R,10S,15R,17R,18R)-3-hydroxy-18-[[hydroxy-di(propan-2-yl)silyl]oxy-di(propan-2-yl)silyl]oxy-12-oxo-8-pyrimidin-4-yloxy-12-sulfanyl-3-sulfanylidene-2,4,11,13-tetraoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
• PubChem CID: 162446418
• Molecular Formula: C32H53N7O11P2S2Si2
• Molecular Weight: 894.07 g/mol
• Exact Mass: 893.23
• IUPAC Name: 3-[(1S,6R,8R,10S,15R,17R,18R)-3-hydroxy-18-[[hydroxy-di(propan-2-yl)silyl]oxy-di(propan-2-yl)silyl]oxy-12-oxo-8-pyrimidin-4-yloxy-12-sulfanyl-3-sulfanylidene-2,4,11,13-tetraoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
• SMILES: CC(C)[Si](O)(O[Si](O[C@@H]1[C@H]2COP(=O)(S)O[C@H]3C[C@H](Oc4ccncn4)C[C@@H]3COP(O)(=S)O[C@H]1[C@H](n1nnc3c(=O)[nH]cnc31)C2)(C(C)C)C(C)C)C(C)C
• InChI: InChI=1S/C32H53N7O11P2S2Si2/c1-18(2)55(43,19(3)4)50-56(20(5)6,21(7)8)49-29-23-12-25(39-31-28(37-38-39)32(40)36-17-35-31)30(29)48-52(42,54)44-14-22-11-24(46-27-9-10-33-16-34-27)13-26(22)47-51(41,53)45-15-23/h9-10,16-26,29-30,43H,11-15H2,1-8H3,(H,41,53)(H,42,54)(H,35,36,40)/t22-,23-,24-,25-,26+,29-,30+,51?,52?/m1/s1
• InChIKey: DHPMOUPKGFGTIK-KFOKYGPBSA-N
• XLogP: 5.71
• TPSA: 224.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	894.07
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,6R,8R,10S,15R,17R,18R)-3-hydroxy-18-[[hydroxy-di(propan-2-yl)silyl]oxy-di(propan-2-yl)silyl]oxy-12-oxo-8-pyrimidin-4-yloxy-12-sulfanyl-3-sulfanylidene-2,4,11,13-tetraoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?

The IUPAC name of 3-[(1S,6R,8R,10S,15R,17R,18R)-3-hydroxy-18-[[hydroxy-di(propan-2-yl)silyl]oxy-di(propan-2-yl)silyl]oxy-12-oxo-8-pyrimidin-4-yloxy-12-sulfanyl-3-sulfanylidene-2,4,11,13-tetraoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one (CID 162446418) is 3-[(1S,6R,8R,10S,15R,17R,18R)-3-hydroxy-18-[[hydroxy-di(propan-2-yl)silyl]oxy-di(propan-2-yl)silyl]oxy-12-oxo-8-pyrimidin-4-yloxy-12-sulfanyl-3-sulfanylidene-2,4,11,13-tetraoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one.

What is the SMILES notation for 3-[(1S,6R,8R,10S,15R,17R,18R)-3-hydroxy-18-[[hydroxy-di(propan-2-yl)silyl]oxy-di(propan-2-yl)silyl]oxy-12-oxo-8-pyrimidin-4-yloxy-12-sulfanyl-3-sulfanylidene-2,4,11,13-tetraoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?

The canonical SMILES for 3-[(1S,6R,8R,10S,15R,17R,18R)-3-hydroxy-18-[[hydroxy-di(propan-2-yl)silyl]oxy-di(propan-2-yl)silyl]oxy-12-oxo-8-pyrimidin-4-yloxy-12-sulfanyl-3-sulfanylidene-2,4,11,13-tetraoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one is CC(C)[Si](O)(O[Si](O[C@@H]1[C@H]2COP(=O)(S)O[C@H]3C[C@H](Oc4ccncn4)C[C@@H]3COP(O)(=S)O[C@H]1[C@H](n1nnc3c(=O)[nH]cnc31)C2)(C(C)C)C(C)C)C(C)C.

What is the InChIKey of 3-[(1S,6R,8R,10S,15R,17R,18R)-3-hydroxy-18-[[hydroxy-di(propan-2-yl)silyl]oxy-di(propan-2-yl)silyl]oxy-12-oxo-8-pyrimidin-4-yloxy-12-sulfanyl-3-sulfanylidene-2,4,11,13-tetraoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?

The InChIKey is DHPMOUPKGFGTIK-KFOKYGPBSA-N. The full InChI is InChI=1S/C32H53N7O11P2S2Si2/c1-18(2)55(43,19(3)4)50-56(20(5)6,21(7)8)49-29-23-12-25(39-31-28(37-38-39)32(40)36-17-35-31)30(29)48-52(42,54)44-14-22-11-24(46-27-9-10-33-16-34-27)13-26(22)47-51(41,53)45-15-23/h9-10,16-26,29-30,43H,11-15H2,1-8H3,(H,41,53)(H,42,54)(H,35,36,40)/t22-,23-,24-,25-,26+,29-,30+,51?,52?/m1/s1.

What are the key properties of 3-[(1S,6R,8R,10S,15R,17R,18R)-3-hydroxy-18-[[hydroxy-di(propan-2-yl)silyl]oxy-di(propan-2-yl)silyl]oxy-12-oxo-8-pyrimidin-4-yloxy-12-sulfanyl-3-sulfanylidene-2,4,11,13-tetraoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?

3-[(1S,6R,8R,10S,15R,17R,18R)-3-hydroxy-18-[[hydroxy-di(propan-2-yl)silyl]oxy-di(propan-2-yl)silyl]oxy-12-oxo-8-pyrimidin-4-yloxy-12-sulfanyl-3-sulfanylidene-2,4,11,13-tetraoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 894.07 g/mol, XLogP of 5.71, 11 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S,6R,8R,10S,15R,17R,18R)-3-hydroxy-18-[[hydroxy-di(propan-2-yl)silyl]oxy-di(propan-2-yl)silyl]oxy-12-oxo-8-pyrimidin-4-yloxy-12-sulfanyl-3-sulfanylidene-2,4,11,13-tetraoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 162446418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).