8-[(1R,6R,8R,10S,15R,17R,18R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-3,18-dihydroxy-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-a]pyrimidin-5-one

C21H24N8O10P2S2 — CID 142610393

About 8-[(1R,6R,8R,10S,15R,17R,18R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-3,18-dihydroxy-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-a]pyrimidin-5-one

8-[(1R,6R,8R,10S,15R,17R,18R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-3,18-dihydroxy-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-a]pyrimidin-5-one (PubChem CID 142610393) has the molecular formula C21H24N8O10P2S2 and a molecular weight of 674.55 g/mol. Its IUPAC name is 8-[(1R,6R,8R,10S,15R,17R,18R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-3,18-dihydroxy-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-a]pyrimidin-5-one.

Molecular Properties

• Compound Name: 8-[(1R,6R,8R,10S,15R,17R,18R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-3,18-dihydroxy-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-a]pyrimidin-5-one
• PubChem CID: 142610393
• Molecular Formula: C21H24N8O10P2S2
• Molecular Weight: 674.55 g/mol
• Exact Mass: 674.05
• IUPAC Name: 8-[(1R,6R,8R,10S,15R,17R,18R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-3,18-dihydroxy-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-a]pyrimidin-5-one
• SMILES: Nc1ccnc2c1nnn2[C@H]1C[C@@H]2OP(=O)(S)OC[C@H]3O[C@@H](n4ccc(=O)n5ccnc45)[C@H](OP(O)(=S)OC[C@H]2O1)[C@@H]3O
• InChI: InChI=1S/C21H24N8O10P2S2/c22-10-1-3-23-19-16(10)25-26-29(19)15-7-11-12(36-15)8-34-41(33,43)39-18-17(31)13(9-35-40(32,42)38-11)37-20(18)28-5-2-14(30)27-6-4-24-21(27)28/h1-6,11-13,15,17-18,20,31H,7-9H2,(H2,22,23)(H,32,42)(H,33,43)/t11-,12+,13+,15+,17+,18+,20+,40?,41?/m0/s1
• InChIKey: UVGWFWXOLHGVFC-SLJGILMMSA-N
• XLogP: 0.54
• TPSA: 221.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 2
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.55
LogP ≤ 5	0.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

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-(7-aminotriazolo[4,5-b]pyridin-3-yl)-3,18-dihydroxy-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-a]pyrimidin-5-one?

The IUPAC name of 8-[(1R,6R,8R,10S,15R,17R,18R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-3,18-dihydroxy-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-a]pyrimidin-5-one (CID 142610393) is 8-[(1R,6R,8R,10S,15R,17R,18R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-3,18-dihydroxy-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-a]pyrimidin-5-one.

What is the SMILES notation for 8-[(1R,6R,8R,10S,15R,17R,18R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-3,18-dihydroxy-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-a]pyrimidin-5-one?

The canonical SMILES for 8-[(1R,6R,8R,10S,15R,17R,18R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-3,18-dihydroxy-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-a]pyrimidin-5-one is Nc1ccnc2c1nnn2[C@H]1C[C@@H]2OP(=O)(S)OC[C@H]3O[C@@H](n4ccc(=O)n5ccnc45)[C@H](OP(O)(=S)OC[C@H]2O1)[C@@H]3O.

What is the InChIKey of 8-[(1R,6R,8R,10S,15R,17R,18R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-3,18-dihydroxy-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-a]pyrimidin-5-one?

The InChIKey is UVGWFWXOLHGVFC-SLJGILMMSA-N. The full InChI is InChI=1S/C21H24N8O10P2S2/c22-10-1-3-23-19-16(10)25-26-29(19)15-7-11-12(36-15)8-34-41(33,43)39-18-17(31)13(9-35-40(32,42)38-11)37-20(18)28-5-2-14(30)27-6-4-24-21(27)28/h1-6,11-13,15,17-18,20,31H,7-9H2,(H2,22,23)(H,32,42)(H,33,43)/t11-,12+,13+,15+,17+,18+,20+,40?,41?/m0/s1.

What are the key properties of 8-[(1R,6R,8R,10S,15R,17R,18R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-3,18-dihydroxy-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-a]pyrimidin-5-one?

8-[(1R,6R,8R,10S,15R,17R,18R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-3,18-dihydroxy-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-a]pyrimidin-5-one has a molecular weight of 674.55 g/mol, XLogP of 0.54, 2 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(1R,6R,8R,10S,15R,17R,18R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-3,18-dihydroxy-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-a]pyrimidin-5-one is sourced from PubChem (CID 142610393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).