5-amino-3-[(1R,6R,8R,9S,10R,15R,17R,18S)-8-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-9-fluoro-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-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one

C18H21FN12O10P2S2 — CID 137132480

About 5-amino-3-[(1R,6R,8R,9S,10R,15R,17R,18S)-8-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-9-fluoro-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-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one

5-amino-3-[(1R,6R,8R,9S,10R,15R,17R,18S)-8-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-9-fluoro-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-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one (PubChem CID 137132480) has the molecular formula C18H21FN12O10P2S2 and a molecular weight of 710.52 g/mol. Its IUPAC name is 5-amino-3-[(1R,6R,8R,9S,10R,15R,17R,18S)-8-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-9-fluoro-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-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 5-amino-3-[(1R,6R,8R,9S,10R,15R,17R,18S)-8-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-9-fluoro-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-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
• PubChem CID: 137132480
• Molecular Formula: C18H21FN12O10P2S2
• Molecular Weight: 710.52 g/mol
• Exact Mass: 710.04
• IUPAC Name: 5-amino-3-[(1R,6R,8R,9S,10R,15R,17R,18S)-8-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-9-fluoro-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-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
• SMILES: Nc1nc2c(nnn2[C@@H]2S[C@@H]3COP(=O)(O)O[C@H]4[C@H](F)[C@H](n5nnc6c(N)ncnc65)O[C@@H]4COP(O)(=S)O[C@@H]2[C@@H]3O)c(=O)[nH]1
• InChI: InChI=1S/C18H21FN12O10P2S2/c19-6-10-4(39-16(6)30-13-7(26-28-30)12(20)22-3-23-13)1-38-43(36,44)41-11-9(32)5(2-37-42(34,35)40-10)45-17(11)31-14-8(27-29-31)15(33)25-18(21)24-14/h3-6,9-11,16-17,32H,1-2H2,(H,34,35)(H,36,44)(H2,20,22,23)(H3,21,24,25,33)/t4-,5-,6+,9-,10-,11-,16-,17-,43?/m1/s1
• InChIKey: JHZRJIKBOFBEFS-HKSREEOISA-N
• XLogP: -1.74
• TPSA: 308.90 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 2
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	710.52
LogP ≤ 5	-1.74
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

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,9S,10R,15R,17R,18S)-8-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-9-fluoro-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-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?

The IUPAC name of 5-amino-3-[(1R,6R,8R,9S,10R,15R,17R,18S)-8-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-9-fluoro-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-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one (CID 137132480) is 5-amino-3-[(1R,6R,8R,9S,10R,15R,17R,18S)-8-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-9-fluoro-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-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one.

What is the SMILES notation for 5-amino-3-[(1R,6R,8R,9S,10R,15R,17R,18S)-8-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-9-fluoro-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-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?

The canonical SMILES for 5-amino-3-[(1R,6R,8R,9S,10R,15R,17R,18S)-8-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-9-fluoro-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-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one is Nc1nc2c(nnn2[C@@H]2S[C@@H]3COP(=O)(O)O[C@H]4[C@H](F)[C@H](n5nnc6c(N)ncnc65)O[C@@H]4COP(O)(=S)O[C@@H]2[C@@H]3O)c(=O)[nH]1.

What is the InChIKey of 5-amino-3-[(1R,6R,8R,9S,10R,15R,17R,18S)-8-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-9-fluoro-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-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?

The InChIKey is JHZRJIKBOFBEFS-HKSREEOISA-N. The full InChI is InChI=1S/C18H21FN12O10P2S2/c19-6-10-4(39-16(6)30-13-7(26-28-30)12(20)22-3-23-13)1-38-43(36,44)41-11-9(32)5(2-37-42(34,35)40-10)45-17(11)31-14-8(27-29-31)15(33)25-18(21)24-14/h3-6,9-11,16-17,32H,1-2H2,(H,34,35)(H,36,44)(H2,20,22,23)(H3,21,24,25,33)/t4-,5-,6+,9-,10-,11-,16-,17-,43?/m1/s1.

What are the key properties of 5-amino-3-[(1R,6R,8R,9S,10R,15R,17R,18S)-8-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-9-fluoro-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-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?

5-amino-3-[(1R,6R,8R,9S,10R,15R,17R,18S)-8-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-9-fluoro-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-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 710.52 g/mol, XLogP of -1.74, 2 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-3-[(1R,6R,8R,9S,10R,15R,17R,18S)-8-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-9-fluoro-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-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 137132480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).