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

C19H23N11O9P2S3 — CID 166177574

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

3-[(1R,6R,8R,10S,15R,17R,18S)-8-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-12,18-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-5-imino-7aH-triazolo[4,5-d]pyrimidin-7-one (PubChem CID 166177574) has the molecular formula C19H23N11O9P2S3 and a molecular weight of 707.61 g/mol. Its IUPAC name is 3-[(1R,6R,8R,10S,15R,17R,18S)-8-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-12,18-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-5-imino-7aH-triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 3-[(1R,6R,8R,10S,15R,17R,18S)-8-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-12,18-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-5-imino-7aH-triazolo[4,5-d]pyrimidin-7-one
• PubChem CID: 166177574
• Molecular Formula: C19H23N11O9P2S3
• Molecular Weight: 707.61 g/mol
• Exact Mass: 707.03
• IUPAC Name: 3-[(1R,6R,8R,10S,15R,17R,18S)-8-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-12,18-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-5-imino-7aH-triazolo[4,5-d]pyrimidin-7-one
• SMILES: [H]/N=C1/N=C2C(N=NN2[C@@H]2S[C@@H]3COP(O)(=S)O[C@H]4C[C@H](c5cnn6c(N)ncnc56)O[C@@H]4COP(=O)(S)O[C@@H]2[C@@H]3O)C(=O)N1
• InChI: InChI=1S/C19H23N11O9P2S3/c20-18-25-15-11(16(32)26-18)27-28-29(15)17-13-12(31)10(44-17)4-36-40(33,42)38-8-1-7(37-9(8)3-35-41(34,43)39-13)6-2-24-30-14(6)22-5-23-19(30)21/h2,5,7-13,17,31H,1,3-4H2,(H,33,42)(H,34,43)(H2,20,26,32)(H2,21,22,23)/t7-,8+,9-,10-,11?,12-,13-,17-,40?,41?/m1/s1
• InChIKey: UDPGPFGKMYCQCQ-HTKQBDETSA-N
• XLogP: -0.07
• TPSA: 266.05 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	707.61
LogP ≤ 5	-0.07
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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,10S,15R,17R,18S)-8-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-12,18-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-5-imino-7aH-triazolo[4,5-d]pyrimidin-7-one?

The IUPAC name of 3-[(1R,6R,8R,10S,15R,17R,18S)-8-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-12,18-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-5-imino-7aH-triazolo[4,5-d]pyrimidin-7-one (CID 166177574) is 3-[(1R,6R,8R,10S,15R,17R,18S)-8-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-12,18-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-5-imino-7aH-triazolo[4,5-d]pyrimidin-7-one.

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

The canonical SMILES for 3-[(1R,6R,8R,10S,15R,17R,18S)-8-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-12,18-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-5-imino-7aH-triazolo[4,5-d]pyrimidin-7-one is [H]/N=C1/N=C2C(N=NN2[C@@H]2S[C@@H]3COP(O)(=S)O[C@H]4C[C@H](c5cnn6c(N)ncnc56)O[C@@H]4COP(=O)(S)O[C@@H]2[C@@H]3O)C(=O)N1.

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

The InChIKey is UDPGPFGKMYCQCQ-HTKQBDETSA-N. The full InChI is InChI=1S/C19H23N11O9P2S3/c20-18-25-15-11(16(32)26-18)27-28-29(15)17-13-12(31)10(44-17)4-36-40(33,42)38-8-1-7(37-9(8)3-35-41(34,43)39-13)6-2-24-30-14(6)22-5-23-19(30)21/h2,5,7-13,17,31H,1,3-4H2,(H,33,42)(H,34,43)(H2,20,26,32)(H2,21,22,23)/t7-,8+,9-,10-,11?,12-,13-,17-,40?,41?/m1/s1.

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

3-[(1R,6R,8R,10S,15R,17R,18S)-8-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-12,18-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-5-imino-7aH-triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 707.61 g/mol, XLogP of -0.07, 2 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R,6R,8R,10S,15R,17R,18S)-8-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-12,18-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-5-imino-7aH-triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 166177574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).