3-[(1R,6R,8R,9R,10S,15S,17R)-17-(6-aminopurin-9-yl)-9,12-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-4H-imidazo[1,2-a]purin-9-one

C22H24N10O10P2S2 — CID 142462128

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

3-[(1R,6R,8R,9R,10S,15S,17R)-17-(6-aminopurin-9-yl)-9,12-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-4H-imidazo[1,2-a]purin-9-one (PubChem CID 142462128) has the molecular formula C22H24N10O10P2S2 and a molecular weight of 714.58 g/mol. Its IUPAC name is 3-[(1R,6R,8R,9R,10S,15S,17R)-17-(6-aminopurin-9-yl)-9,12-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-4H-imidazo[1,2-a]purin-9-one.

Molecular Properties

• Compound Name: 3-[(1R,6R,8R,9R,10S,15S,17R)-17-(6-aminopurin-9-yl)-9,12-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-4H-imidazo[1,2-a]purin-9-one
• PubChem CID: 142462128
• Molecular Formula: C22H24N10O10P2S2
• Molecular Weight: 714.58 g/mol
• Exact Mass: 714.06
• IUPAC Name: 3-[(1R,6R,8R,9R,10S,15S,17R)-17-(6-aminopurin-9-yl)-9,12-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-4H-imidazo[1,2-a]purin-9-one
• SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(O)(=S)O[C@H]3[C@@H](O)[C@H](n4cnc5c(=O)n6ccnc6[nH]c54)O[C@@H]3COP(=O)(S)O[C@@H]1C2
• InChI: InChI=1S/C22H24N10O10P2S2/c23-16-12-17(26-6-25-16)31(7-27-12)20-10-3-9(39-20)4-37-44(36,46)42-15-11(5-38-43(35,45)41-10)40-21(14(15)33)32-8-28-13-18(32)29-22-24-1-2-30(22)19(13)34/h1-2,6-11,14-15,20-21,33H,3-5H2,(H,24,29)(H,35,45)(H,36,46)(H2,23,25,26)/t9-,10+,11+,14+,15+,20+,21+,43?,44?/m0/s1
• InChIKey: DTNJSRWUVNQATK-UJGTUQCXSA-N
• XLogP: 0.41
• TPSA: 250.51 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 2
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.58
LogP ≤ 5	0.41
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 3-[(1R,6R,8R,9R,10S,15S,17R)-17-(6-aminopurin-9-yl)-9,12-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-4H-imidazo[1,2-a]purin-9-one?

The IUPAC name of 3-[(1R,6R,8R,9R,10S,15S,17R)-17-(6-aminopurin-9-yl)-9,12-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-4H-imidazo[1,2-a]purin-9-one (CID 142462128) is 3-[(1R,6R,8R,9R,10S,15S,17R)-17-(6-aminopurin-9-yl)-9,12-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-4H-imidazo[1,2-a]purin-9-one.

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

The canonical SMILES for 3-[(1R,6R,8R,9R,10S,15S,17R)-17-(6-aminopurin-9-yl)-9,12-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-4H-imidazo[1,2-a]purin-9-one is Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(O)(=S)O[C@H]3[C@@H](O)[C@H](n4cnc5c(=O)n6ccnc6[nH]c54)O[C@@H]3COP(=O)(S)O[C@@H]1C2.

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

The InChIKey is DTNJSRWUVNQATK-UJGTUQCXSA-N. The full InChI is InChI=1S/C22H24N10O10P2S2/c23-16-12-17(26-6-25-16)31(7-27-12)20-10-3-9(39-20)4-37-44(36,46)42-15-11(5-38-43(35,45)41-10)40-21(14(15)33)32-8-28-13-18(32)29-22-24-1-2-30(22)19(13)34/h1-2,6-11,14-15,20-21,33H,3-5H2,(H,24,29)(H,35,45)(H,36,46)(H2,23,25,26)/t9-,10+,11+,14+,15+,20+,21+,43?,44?/m0/s1.

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

3-[(1R,6R,8R,9R,10S,15S,17R)-17-(6-aminopurin-9-yl)-9,12-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-4H-imidazo[1,2-a]purin-9-one has a molecular weight of 714.58 g/mol, XLogP of 0.41, 2 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R,6R,8R,9R,10S,15S,17R)-17-(6-aminopurin-9-yl)-9,12-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-4H-imidazo[1,2-a]purin-9-one is sourced from PubChem (CID 142462128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).