5-amino-3-[(1R,6R,8R,10S,15R,17R,18S)-8-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-3,12,18-trihydroxy-3-oxo-12-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one

C19H23N11O10P2S2 — CID 140899381

About 5-amino-3-[(1R,6R,8R,10S,15R,17R,18S)-8-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-3,12,18-trihydroxy-3-oxo-12-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one

5-amino-3-[(1R,6R,8R,10S,15R,17R,18S)-8-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-3,12,18-trihydroxy-3-oxo-12-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one (PubChem CID 140899381) has the molecular formula C19H23N11O10P2S2 and a molecular weight of 691.54 g/mol. Its IUPAC name is 5-amino-3-[(1R,6R,8R,10S,15R,17R,18S)-8-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-3,12,18-trihydroxy-3-oxo-12-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 5-amino-3-[(1R,6R,8R,10S,15R,17R,18S)-8-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-3,12,18-trihydroxy-3-oxo-12-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
• PubChem CID: 140899381
• Molecular Formula: C19H23N11O10P2S2
• Molecular Weight: 691.54 g/mol
• Exact Mass: 691.05
• IUPAC Name: 5-amino-3-[(1R,6R,8R,10S,15R,17R,18S)-8-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-3,12,18-trihydroxy-3-oxo-12-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
• SMILES: Nc1nc2c(nnn2[C@@H]2S[C@@H]3COP(O)(=S)O[C@H]4C[C@H](c5cnn6c(N)ncnc56)O[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3O)c(=O)[nH]1
• InChI: InChI=1S/C19H23N11O10P2S2/c20-18-25-15-11(16(32)26-18)27-28-29(15)17-13-12(31)10(44-17)4-37-42(35,43)39-8-1-7(38-9(8)3-36-41(33,34)40-13)6-2-24-30-14(6)22-5-23-19(30)21/h2,5,7-10,12-13,17,31H,1,3-4H2,(H,33,34)(H,35,43)(H2,21,22,23)(H3,20,25,26,32)/t7-,8+,9-,10-,12-,13-,17-,42?/m1/s1
• InChIKey: AWLGMGNXEBFLHA-JROKVGCKSA-N
• XLogP: -1.24
• 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	-1.24
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,8R,10S,15R,17R,18S)-8-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-3,12,18-trihydroxy-3-oxo-12-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?

The IUPAC name of 5-amino-3-[(1R,6R,8R,10S,15R,17R,18S)-8-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-3,12,18-trihydroxy-3-oxo-12-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one (CID 140899381) is 5-amino-3-[(1R,6R,8R,10S,15R,17R,18S)-8-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-3,12,18-trihydroxy-3-oxo-12-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one.

What is the SMILES notation for 5-amino-3-[(1R,6R,8R,10S,15R,17R,18S)-8-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-3,12,18-trihydroxy-3-oxo-12-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?

The canonical SMILES for 5-amino-3-[(1R,6R,8R,10S,15R,17R,18S)-8-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-3,12,18-trihydroxy-3-oxo-12-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one is Nc1nc2c(nnn2[C@@H]2S[C@@H]3COP(O)(=S)O[C@H]4C[C@H](c5cnn6c(N)ncnc56)O[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3O)c(=O)[nH]1.

What is the InChIKey of 5-amino-3-[(1R,6R,8R,10S,15R,17R,18S)-8-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-3,12,18-trihydroxy-3-oxo-12-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?

The InChIKey is AWLGMGNXEBFLHA-JROKVGCKSA-N. The full InChI is InChI=1S/C19H23N11O10P2S2/c20-18-25-15-11(16(32)26-18)27-28-29(15)17-13-12(31)10(44-17)4-37-42(35,43)39-8-1-7(38-9(8)3-36-41(33,34)40-13)6-2-24-30-14(6)22-5-23-19(30)21/h2,5,7-10,12-13,17,31H,1,3-4H2,(H,33,34)(H,35,43)(H2,21,22,23)(H3,20,25,26,32)/t7-,8+,9-,10-,12-,13-,17-,42?/m1/s1.

What are the key properties of 5-amino-3-[(1R,6R,8R,10S,15R,17R,18S)-8-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-3,12,18-trihydroxy-3-oxo-12-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?

5-amino-3-[(1R,6R,8R,10S,15R,17R,18S)-8-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-3,12,18-trihydroxy-3-oxo-12-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 691.54 g/mol, XLogP of -1.24, 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,8R,10S,15R,17R,18S)-8-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-3,12,18-trihydroxy-3-oxo-12-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 140899381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).