5-amino-3-[(1S,6R,8R,10R,15R,17R,18S)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-9,9,18-trifluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2,6-dihydro-1H-triazolo[4,5-d]pyrimidin-7-one

C20H23F3N10O9P2S2 — CID 162608364

About 5-amino-3-[(1S,6R,8R,10R,15R,17R,18S)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-9,9,18-trifluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2,6-dihydro-1H-triazolo[4,5-d]pyrimidin-7-one

5-amino-3-[(1S,6R,8R,10R,15R,17R,18S)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-9,9,18-trifluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2,6-dihydro-1H-triazolo[4,5-d]pyrimidin-7-one (PubChem CID 162608364) has the molecular formula C20H23F3N10O9P2S2 and a molecular weight of 730.54 g/mol. Its IUPAC name is 5-amino-3-[(1S,6R,8R,10R,15R,17R,18S)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-9,9,18-trifluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2,6-dihydro-1H-triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 5-amino-3-[(1S,6R,8R,10R,15R,17R,18S)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-9,9,18-trifluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2,6-dihydro-1H-triazolo[4,5-d]pyrimidin-7-one
• PubChem CID: 162608364
• Molecular Formula: C20H23F3N10O9P2S2
• Molecular Weight: 730.54 g/mol
• Exact Mass: 730.05
• IUPAC Name: 5-amino-3-[(1S,6R,8R,10R,15R,17R,18S)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-9,9,18-trifluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2,6-dihydro-1H-triazolo[4,5-d]pyrimidin-7-one
• SMILES: Nc1nc2c(c(=O)[nH]1)NNN2[C@@H]1O[C@@H]2COP(O)(=S)O[C@@H]3[C@@H](COP(O)(=S)O[C@@H]1[C@H]2F)O[C@@H](n1ccc2c(N)ncnc21)C3(F)F
• InChI: InChI=1S/C20H23F3N10O9P2S2/c21-9-7-3-37-44(36,46)42-12-8(40-18(20(12,22)23)32-2-1-6-13(24)26-5-27-14(6)32)4-38-43(35,45)41-11(9)17(39-7)33-15-10(30-31-33)16(34)29-19(25)28-15/h1-2,5,7-9,11-12,17-18,30-31H,3-4H2,(H,35,45)(H,36,46)(H2,24,26,27)(H3,25,28,29,34)/t7-,8-,9+,11-,12-,17-,18-,43?,44?/m1/s1
• InChIKey: COODLIGUSGICJF-PBTLVTEVSA-N
• XLogP: -0.12
• TPSA: 251.64 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 2
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	730.54
LogP ≤ 5	-0.12
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[(1S,6R,8R,10R,15R,17R,18S)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-9,9,18-trifluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2,6-dihydro-1H-triazolo[4,5-d]pyrimidin-7-one?

The IUPAC name of 5-amino-3-[(1S,6R,8R,10R,15R,17R,18S)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-9,9,18-trifluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2,6-dihydro-1H-triazolo[4,5-d]pyrimidin-7-one (CID 162608364) is 5-amino-3-[(1S,6R,8R,10R,15R,17R,18S)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-9,9,18-trifluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2,6-dihydro-1H-triazolo[4,5-d]pyrimidin-7-one.

What is the SMILES notation for 5-amino-3-[(1S,6R,8R,10R,15R,17R,18S)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-9,9,18-trifluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2,6-dihydro-1H-triazolo[4,5-d]pyrimidin-7-one?

The canonical SMILES for 5-amino-3-[(1S,6R,8R,10R,15R,17R,18S)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-9,9,18-trifluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2,6-dihydro-1H-triazolo[4,5-d]pyrimidin-7-one is Nc1nc2c(c(=O)[nH]1)NNN2[C@@H]1O[C@@H]2COP(O)(=S)O[C@@H]3[C@@H](COP(O)(=S)O[C@@H]1[C@H]2F)O[C@@H](n1ccc2c(N)ncnc21)C3(F)F.

What is the InChIKey of 5-amino-3-[(1S,6R,8R,10R,15R,17R,18S)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-9,9,18-trifluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2,6-dihydro-1H-triazolo[4,5-d]pyrimidin-7-one?

The InChIKey is COODLIGUSGICJF-PBTLVTEVSA-N. The full InChI is InChI=1S/C20H23F3N10O9P2S2/c21-9-7-3-37-44(36,46)42-12-8(40-18(20(12,22)23)32-2-1-6-13(24)26-5-27-14(6)32)4-38-43(35,45)41-11(9)17(39-7)33-15-10(30-31-33)16(34)29-19(25)28-15/h1-2,5,7-9,11-12,17-18,30-31H,3-4H2,(H,35,45)(H,36,46)(H2,24,26,27)(H3,25,28,29,34)/t7-,8-,9+,11-,12-,17-,18-,43?,44?/m1/s1.

What are the key properties of 5-amino-3-[(1S,6R,8R,10R,15R,17R,18S)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-9,9,18-trifluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2,6-dihydro-1H-triazolo[4,5-d]pyrimidin-7-one?

5-amino-3-[(1S,6R,8R,10R,15R,17R,18S)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-9,9,18-trifluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2,6-dihydro-1H-triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 730.54 g/mol, XLogP of -0.12, 2 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-3-[(1S,6R,8R,10R,15R,17R,18S)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-9,9,18-trifluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2,6-dihydro-1H-triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 162608364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).