8-[(1R,6R,8R,10S,15R,17R,18R)-8-(8-aminoimidazo[1,2-b]pyridazin-3-yl)-12,18-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]imidazo[1,2-a]pyrimidin-5-one;bis(8-[(1R,6R,8R,10S,15R,17R,18R)-8-(8-aminoimidazo[1,2-b]pyridazin-3-yl)-3,12,18-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]imidazo[1,2-a]pyrimidin-5-one)

C66H75N21O30P6S6 — CID 157387631

About 8-[(1R,6R,8R,10S,15R,17R,18R)-8-(8-aminoimidazo[1,2-b]pyridazin-3-yl)-12,18-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]imidazo[1,2-a]pyrimidin-5-one;bis(8-[(1R,6R,8R,10S,15R,17R,18R)-8-(8-aminoimidazo[1,2-b]pyridazin-3-yl)-3,12,18-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]imidazo[1,2-a]pyrimidin-5-one)

8-[(1R,6R,8R,10S,15R,17R,18R)-8-(8-aminoimidazo[1,2-b]pyridazin-3-yl)-12,18-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]imidazo[1,2-a]pyrimidin-5-one;bis(8-[(1R,6R,8R,10S,15R,17R,18R)-8-(8-aminoimidazo[1,2-b]pyridazin-3-yl)-3,12,18-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]imidazo[1,2-a]pyrimidin-5-one) (PubChem CID 157387631) has the molecular formula C66H75N21O30P6S6 and a molecular weight of 2020.69 g/mol. Its IUPAC name is 8-[(1R,6R,8R,10S,15R,17R,18R)-8-(8-aminoimidazo[1,2-b]pyridazin-3-yl)-12,18-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]imidazo[1,2-a]pyrimidin-5-one;bis(8-[(1R,6R,8R,10S,15R,17R,18R)-8-(8-aminoimidazo[1,2-b]pyridazin-3-yl)-3,12,18-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]imidazo[1,2-a]pyrimidin-5-one).

Molecular Properties

• Compound Name: 8-[(1R,6R,8R,10S,15R,17R,18R)-8-(8-aminoimidazo[1,2-b]pyridazin-3-yl)-12,18-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]imidazo[1,2-a]pyrimidin-5-one;bis(8-[(1R,6R,8R,10S,15R,17R,18R)-8-(8-aminoimidazo[1,2-b]pyridazin-3-yl)-3,12,18-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]imidazo[1,2-a]pyrimidin-5-one)
• PubChem CID: 157387631
• Molecular Formula: C66H75N21O30P6S6
• Molecular Weight: 2020.69 g/mol
• Exact Mass: 2019.17
• IUPAC Name: 8-[(1R,6R,8R,10S,15R,17R,18R)-8-(8-aminoimidazo[1,2-b]pyridazin-3-yl)-12,18-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]imidazo[1,2-a]pyrimidin-5-one;bis(8-[(1R,6R,8R,10S,15R,17R,18R)-8-(8-aminoimidazo[1,2-b]pyridazin-3-yl)-3,12,18-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]imidazo[1,2-a]pyrimidin-5-one)
• SMILES: Nc1ccnn2c([C@H]3C[C@@H]4OP(O)(=S)OC[C@H]5O[C@@H](n6ccc(=O)n7ccnc67)[C@H](OP(=O)(S)OC[C@H]4O3)[C@@H]5O)cnc12.Nc1ccnn2c([C@H]3C[C@@H]4OP(O)(=S)OC[C@H]5O[C@@H](n6ccc(=O)n7ccnc67)[C@H](OP(O)(=S)OC[C@H]4O3)[C@@H]5O)cnc12.Nc1ccnn2c([C@H]3C[C@@H]4OP(O)(=S)OC[C@H]5O[C@@H](n6ccc(=O)n7ccnc67)[C@H](OP(O)(=S)OC[C@H]4O3)[C@@H]5O)cnc12
• InChI: InChI=1S/3C22H25N7O10P2S2/c3*23-11-1-3-26-29-12(8-25-20(11)29)13-7-14-15(36-13)9-34-41(33,43)39-19-18(31)16(10-35-40(32,42)38-14)37-21(19)28-5-2-17(30)27-6-4-24-22(27)28/h3*1-6,8,13-16,18-19,21,31H,7,9-10,23H2,(H,32,42)(H,33,43)/t3*13-,14+,15-,16-,18-,19-,21-,40?,41?/m111/s1
• InChIKey: BLPREHVZESMTND-FVKZJBOYSA-N
• XLogP: 1.30
• TPSA: 631.58 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 51
• Rotatable Bonds: 6
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2020.69
LogP ≤ 5	1.30
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	51

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[(1R,6R,8R,10S,15R,17R,18R)-8-(8-aminoimidazo[1,2-b]pyridazin-3-yl)-12,18-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]imidazo[1,2-a]pyrimidin-5-one;bis(8-[(1R,6R,8R,10S,15R,17R,18R)-8-(8-aminoimidazo[1,2-b]pyridazin-3-yl)-3,12,18-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]imidazo[1,2-a]pyrimidin-5-one)?

The IUPAC name of 8-[(1R,6R,8R,10S,15R,17R,18R)-8-(8-aminoimidazo[1,2-b]pyridazin-3-yl)-12,18-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]imidazo[1,2-a]pyrimidin-5-one;bis(8-[(1R,6R,8R,10S,15R,17R,18R)-8-(8-aminoimidazo[1,2-b]pyridazin-3-yl)-3,12,18-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]imidazo[1,2-a]pyrimidin-5-one) (CID 157387631) is 8-[(1R,6R,8R,10S,15R,17R,18R)-8-(8-aminoimidazo[1,2-b]pyridazin-3-yl)-12,18-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]imidazo[1,2-a]pyrimidin-5-one;bis(8-[(1R,6R,8R,10S,15R,17R,18R)-8-(8-aminoimidazo[1,2-b]pyridazin-3-yl)-3,12,18-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]imidazo[1,2-a]pyrimidin-5-one).

What is the SMILES notation for 8-[(1R,6R,8R,10S,15R,17R,18R)-8-(8-aminoimidazo[1,2-b]pyridazin-3-yl)-12,18-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]imidazo[1,2-a]pyrimidin-5-one;bis(8-[(1R,6R,8R,10S,15R,17R,18R)-8-(8-aminoimidazo[1,2-b]pyridazin-3-yl)-3,12,18-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]imidazo[1,2-a]pyrimidin-5-one)?

The canonical SMILES for 8-[(1R,6R,8R,10S,15R,17R,18R)-8-(8-aminoimidazo[1,2-b]pyridazin-3-yl)-12,18-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]imidazo[1,2-a]pyrimidin-5-one;bis(8-[(1R,6R,8R,10S,15R,17R,18R)-8-(8-aminoimidazo[1,2-b]pyridazin-3-yl)-3,12,18-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]imidazo[1,2-a]pyrimidin-5-one) is Nc1ccnn2c([C@H]3C[C@@H]4OP(O)(=S)OC[C@H]5O[C@@H](n6ccc(=O)n7ccnc67)[C@H](OP(=O)(S)OC[C@H]4O3)[C@@H]5O)cnc12.Nc1ccnn2c([C@H]3C[C@@H]4OP(O)(=S)OC[C@H]5O[C@@H](n6ccc(=O)n7ccnc67)[C@H](OP(O)(=S)OC[C@H]4O3)[C@@H]5O)cnc12.Nc1ccnn2c([C@H]3C[C@@H]4OP(O)(=S)OC[C@H]5O[C@@H](n6ccc(=O)n7ccnc67)[C@H](OP(O)(=S)OC[C@H]4O3)[C@@H]5O)cnc12.

What is the InChIKey of 8-[(1R,6R,8R,10S,15R,17R,18R)-8-(8-aminoimidazo[1,2-b]pyridazin-3-yl)-12,18-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]imidazo[1,2-a]pyrimidin-5-one;bis(8-[(1R,6R,8R,10S,15R,17R,18R)-8-(8-aminoimidazo[1,2-b]pyridazin-3-yl)-3,12,18-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]imidazo[1,2-a]pyrimidin-5-one)?

The InChIKey is BLPREHVZESMTND-FVKZJBOYSA-N. The full InChI is InChI=1S/3C22H25N7O10P2S2/c3*23-11-1-3-26-29-12(8-25-20(11)29)13-7-14-15(36-13)9-34-41(33,43)39-19-18(31)16(10-35-40(32,42)38-14)37-21(19)28-5-2-17(30)27-6-4-24-22(27)28/h3*1-6,8,13-16,18-19,21,31H,7,9-10,23H2,(H,32,42)(H,33,43)/t3*13-,14+,15-,16-,18-,19-,21-,40?,41?/m111/s1.

What are the key properties of 8-[(1R,6R,8R,10S,15R,17R,18R)-8-(8-aminoimidazo[1,2-b]pyridazin-3-yl)-12,18-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]imidazo[1,2-a]pyrimidin-5-one;bis(8-[(1R,6R,8R,10S,15R,17R,18R)-8-(8-aminoimidazo[1,2-b]pyridazin-3-yl)-3,12,18-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]imidazo[1,2-a]pyrimidin-5-one)?

8-[(1R,6R,8R,10S,15R,17R,18R)-8-(8-aminoimidazo[1,2-b]pyridazin-3-yl)-12,18-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]imidazo[1,2-a]pyrimidin-5-one;bis(8-[(1R,6R,8R,10S,15R,17R,18R)-8-(8-aminoimidazo[1,2-b]pyridazin-3-yl)-3,12,18-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]imidazo[1,2-a]pyrimidin-5-one) has a molecular weight of 2020.69 g/mol, XLogP of 1.30, 6 rotatable bonds, 12 hydrogen bond donors, and 51 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(1R,6R,8R,10S,15R,17R,18R)-8-(8-aminoimidazo[1,2-b]pyridazin-3-yl)-12,18-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]imidazo[1,2-a]pyrimidin-5-one;bis(8-[(1R,6R,8R,10S,15R,17R,18R)-8-(8-aminoimidazo[1,2-b]pyridazin-3-yl)-3,12,18-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]imidazo[1,2-a]pyrimidin-5-one) is sourced from PubChem (CID 157387631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).