5-amino-3-[(1R,6R,10S,15R,18S)-9-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3,12,18-trihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-1-yl]-6H-triazolo[4,5-d]pyrimidin-7-one

C19H23N11O10P2S2 — CID 137293326

About 5-amino-3-[(1R,6R,10S,15R,18S)-9-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3,12,18-trihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-1-yl]-6H-triazolo[4,5-d]pyrimidin-7-one

5-amino-3-[(1R,6R,10S,15R,18S)-9-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3,12,18-trihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-1-yl]-6H-triazolo[4,5-d]pyrimidin-7-one (PubChem CID 137293326) has the molecular formula C19H23N11O10P2S2 and a molecular weight of 691.54 g/mol. Its IUPAC name is 5-amino-3-[(1R,6R,10S,15R,18S)-9-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3,12,18-trihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-1-yl]-6H-triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 5-amino-3-[(1R,6R,10S,15R,18S)-9-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3,12,18-trihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-1-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
• PubChem CID: 137293326
• Molecular Formula: C19H23N11O10P2S2
• Molecular Weight: 691.54 g/mol
• Exact Mass: 691.05
• IUPAC Name: 5-amino-3-[(1R,6R,10S,15R,18S)-9-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3,12,18-trihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-1-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
• SMILES: Nc1nc2c(nnn2[C@@]23CS[C@H](COP(=O)(O)O[C@H]4C(c5cnc6c(N)ncnn56)CO[C@@H]4COP(O)(=S)O2)[C@H]3O)c(=O)[nH]1
• InChI: InChI=1S/C19H23N11O10P2S2/c20-14-16-22-1-8(29(16)24-6-23-14)7-2-36-9-3-38-42(35,43)40-19(30-15-11(27-28-30)17(32)26-18(21)25-15)5-44-10(13(19)31)4-37-41(33,34)39-12(7)9/h1,6-7,9-10,12-13,31H,2-5H2,(H,33,34)(H,35,43)(H2,20,23,24)(H3,21,25,26,32)/t7?,9-,10-,12+,13-,19+,42?/m1/s1
• InChIKey: LOCWUABXAUANOA-HEAFXCSRSA-N
• XLogP: -1.81
• TPSA: 295.49 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	691.54
LogP ≤ 5	-1.81
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[(1R,6R,10S,15R,18S)-9-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3,12,18-trihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-1-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?

The IUPAC name of 5-amino-3-[(1R,6R,10S,15R,18S)-9-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3,12,18-trihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-1-yl]-6H-triazolo[4,5-d]pyrimidin-7-one (CID 137293326) is 5-amino-3-[(1R,6R,10S,15R,18S)-9-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3,12,18-trihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-1-yl]-6H-triazolo[4,5-d]pyrimidin-7-one.

What is the SMILES notation for 5-amino-3-[(1R,6R,10S,15R,18S)-9-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3,12,18-trihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-1-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?

The canonical SMILES for 5-amino-3-[(1R,6R,10S,15R,18S)-9-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3,12,18-trihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-1-yl]-6H-triazolo[4,5-d]pyrimidin-7-one is Nc1nc2c(nnn2[C@@]23CS[C@H](COP(=O)(O)O[C@H]4C(c5cnc6c(N)ncnn56)CO[C@@H]4COP(O)(=S)O2)[C@H]3O)c(=O)[nH]1.

What is the InChIKey of 5-amino-3-[(1R,6R,10S,15R,18S)-9-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3,12,18-trihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-1-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?

The InChIKey is LOCWUABXAUANOA-HEAFXCSRSA-N. The full InChI is InChI=1S/C19H23N11O10P2S2/c20-14-16-22-1-8(29(16)24-6-23-14)7-2-36-9-3-38-42(35,43)40-19(30-15-11(27-28-30)17(32)26-18(21)25-15)5-44-10(13(19)31)4-37-41(33,34)39-12(7)9/h1,6-7,9-10,12-13,31H,2-5H2,(H,33,34)(H,35,43)(H2,20,23,24)(H3,21,25,26,32)/t7?,9-,10-,12+,13-,19+,42?/m1/s1.

What are the key properties of 5-amino-3-[(1R,6R,10S,15R,18S)-9-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3,12,18-trihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-1-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?

5-amino-3-[(1R,6R,10S,15R,18S)-9-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3,12,18-trihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-1-yl]-6H-triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 691.54 g/mol, XLogP of -1.81, 2 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-3-[(1R,6R,10S,15R,18S)-9-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3,12,18-trihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-1-yl]-6H-triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 137293326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).