6-[(1R,6R,8R,9R,10S,15R,17R,18R)-8-(6-aminopurin-9-yl)-3,9,18-trihydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]imidazo[1,2-c]pyrimidin-5-one

C21H24N8O11P2S2 — CID 162769583

About 6-[(1R,6R,8R,9R,10S,15R,17R,18R)-8-(6-aminopurin-9-yl)-3,9,18-trihydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]imidazo[1,2-c]pyrimidin-5-one

6-[(1R,6R,8R,9R,10S,15R,17R,18R)-8-(6-aminopurin-9-yl)-3,9,18-trihydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]imidazo[1,2-c]pyrimidin-5-one (PubChem CID 162769583) has the molecular formula C21H24N8O11P2S2 and a molecular weight of 690.55 g/mol. Its IUPAC name is 6-[(1R,6R,8R,9R,10S,15R,17R,18R)-8-(6-aminopurin-9-yl)-3,9,18-trihydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]imidazo[1,2-c]pyrimidin-5-one.

Molecular Properties

• Compound Name: 6-[(1R,6R,8R,9R,10S,15R,17R,18R)-8-(6-aminopurin-9-yl)-3,9,18-trihydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]imidazo[1,2-c]pyrimidin-5-one
• PubChem CID: 162769583
• Molecular Formula: C21H24N8O11P2S2
• Molecular Weight: 690.55 g/mol
• Exact Mass: 690.05
• IUPAC Name: 6-[(1R,6R,8R,9R,10S,15R,17R,18R)-8-(6-aminopurin-9-yl)-3,9,18-trihydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]imidazo[1,2-c]pyrimidin-5-one
• SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(O)(=S)O[C@@H]3[C@H](O)[C@@H](COP(=O)(S)O[C@H]2[C@H]1O)O[C@H]3n1ccc2nccn2c1=O
• InChI: InChI=1S/C21H24N8O11P2S2/c22-17-12-18(25-7-24-17)29(8-26-12)19-14(31)15-10(38-19)6-36-42(34,44)40-16-13(30)9(5-35-41(33,43)39-15)37-20(16)28-3-1-11-23-2-4-27(11)21(28)32/h1-4,7-10,13-16,19-20,30-31H,5-6H2,(H,33,43)(H,34,44)(H2,22,24,25)/t9-,10-,13-,14-,15-,16-,19-,20-,41?,42?/m1/s1
• InChIKey: OJIXBNLZIFNODB-WVNQZSSQSA-N
• XLogP: -0.49
• TPSA: 242.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.55
LogP ≤ 5	-0.49
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

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 6-[(1R,6R,8R,9R,10S,15R,17R,18R)-8-(6-aminopurin-9-yl)-3,9,18-trihydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]imidazo[1,2-c]pyrimidin-5-one?

The IUPAC name of 6-[(1R,6R,8R,9R,10S,15R,17R,18R)-8-(6-aminopurin-9-yl)-3,9,18-trihydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]imidazo[1,2-c]pyrimidin-5-one (CID 162769583) is 6-[(1R,6R,8R,9R,10S,15R,17R,18R)-8-(6-aminopurin-9-yl)-3,9,18-trihydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]imidazo[1,2-c]pyrimidin-5-one.

What is the SMILES notation for 6-[(1R,6R,8R,9R,10S,15R,17R,18R)-8-(6-aminopurin-9-yl)-3,9,18-trihydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]imidazo[1,2-c]pyrimidin-5-one?

The canonical SMILES for 6-[(1R,6R,8R,9R,10S,15R,17R,18R)-8-(6-aminopurin-9-yl)-3,9,18-trihydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]imidazo[1,2-c]pyrimidin-5-one is Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(O)(=S)O[C@@H]3[C@H](O)[C@@H](COP(=O)(S)O[C@H]2[C@H]1O)O[C@H]3n1ccc2nccn2c1=O.

What is the InChIKey of 6-[(1R,6R,8R,9R,10S,15R,17R,18R)-8-(6-aminopurin-9-yl)-3,9,18-trihydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]imidazo[1,2-c]pyrimidin-5-one?

The InChIKey is OJIXBNLZIFNODB-WVNQZSSQSA-N. The full InChI is InChI=1S/C21H24N8O11P2S2/c22-17-12-18(25-7-24-17)29(8-26-12)19-14(31)15-10(38-19)6-36-42(34,44)40-16-13(30)9(5-35-41(33,43)39-15)37-20(16)28-3-1-11-23-2-4-27(11)21(28)32/h1-4,7-10,13-16,19-20,30-31H,5-6H2,(H,33,43)(H,34,44)(H2,22,24,25)/t9-,10-,13-,14-,15-,16-,19-,20-,41?,42?/m1/s1.

What are the key properties of 6-[(1R,6R,8R,9R,10S,15R,17R,18R)-8-(6-aminopurin-9-yl)-3,9,18-trihydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]imidazo[1,2-c]pyrimidin-5-one?

6-[(1R,6R,8R,9R,10S,15R,17R,18R)-8-(6-aminopurin-9-yl)-3,9,18-trihydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]imidazo[1,2-c]pyrimidin-5-one has a molecular weight of 690.55 g/mol, XLogP of -0.49, 2 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(1R,6R,8R,9R,10S,15R,17R,18R)-8-(6-aminopurin-9-yl)-3,9,18-trihydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]imidazo[1,2-c]pyrimidin-5-one is sourced from PubChem (CID 162769583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).