9-[(1R,6R,8R,9S,10R,15R,17R,18S)-8-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-9,18-difluoro-12-hydroxy-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]-2-imino-5H-purin-6-one

C19H21F2N11O8P2S3 — CID 166177606

About 9-[(1R,6R,8R,9S,10R,15R,17R,18S)-8-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-9,18-difluoro-12-hydroxy-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]-2-imino-5H-purin-6-one

9-[(1R,6R,8R,9S,10R,15R,17R,18S)-8-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-9,18-difluoro-12-hydroxy-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]-2-imino-5H-purin-6-one (PubChem CID 166177606) has the molecular formula C19H21F2N11O8P2S3 and a molecular weight of 727.59 g/mol. Its IUPAC name is 9-[(1R,6R,8R,9S,10R,15R,17R,18S)-8-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-9,18-difluoro-12-hydroxy-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]-2-imino-5H-purin-6-one.

Molecular Properties

• Compound Name: 9-[(1R,6R,8R,9S,10R,15R,17R,18S)-8-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-9,18-difluoro-12-hydroxy-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]-2-imino-5H-purin-6-one
• PubChem CID: 166177606
• Molecular Formula: C19H21F2N11O8P2S3
• Molecular Weight: 727.59 g/mol
• Exact Mass: 727.02
• IUPAC Name: 9-[(1R,6R,8R,9S,10R,15R,17R,18S)-8-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-9,18-difluoro-12-hydroxy-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]-2-imino-5H-purin-6-one
• SMILES: [H]/N=C1/N=C2C(N=CN2[C@@H]2S[C@@H]3COP(O)(=S)O[C@H]4[C@H](F)[C@H](n5nnc6c(N)ncnc65)O[C@@H]4COP(=O)(S)O[C@@H]2[C@@H]3F)C(=O)N1
• InChI: InChI=1S/C19H21F2N11O8P2S3/c20-7-6-2-37-42(35,44)39-11-5(38-17(8(11)21)32-14-9(29-30-32)13(22)24-3-25-14)1-36-41(34,43)40-12(7)18(45-6)31-4-26-10-15(31)27-19(23)28-16(10)33/h3-8,10-12,17-18H,1-2H2,(H,34,43)(H,35,44)(H2,22,24,25)(H2,23,28,33)/t5-,6-,7-,8+,10?,11-,12-,17-,18-,41?,42?/m1/s1
• InChIKey: JARFCOBSGBBWAA-JQLHTPMJSA-N
• XLogP: 0.07
• TPSA: 246.87 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 2
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.59
LogP ≤ 5	0.07
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

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 9-[(1R,6R,8R,9S,10R,15R,17R,18S)-8-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-9,18-difluoro-12-hydroxy-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]-2-imino-5H-purin-6-one?

The IUPAC name of 9-[(1R,6R,8R,9S,10R,15R,17R,18S)-8-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-9,18-difluoro-12-hydroxy-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]-2-imino-5H-purin-6-one (CID 166177606) is 9-[(1R,6R,8R,9S,10R,15R,17R,18S)-8-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-9,18-difluoro-12-hydroxy-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]-2-imino-5H-purin-6-one.

What is the SMILES notation for 9-[(1R,6R,8R,9S,10R,15R,17R,18S)-8-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-9,18-difluoro-12-hydroxy-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]-2-imino-5H-purin-6-one?

The canonical SMILES for 9-[(1R,6R,8R,9S,10R,15R,17R,18S)-8-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-9,18-difluoro-12-hydroxy-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]-2-imino-5H-purin-6-one is [H]/N=C1/N=C2C(N=CN2[C@@H]2S[C@@H]3COP(O)(=S)O[C@H]4[C@H](F)[C@H](n5nnc6c(N)ncnc65)O[C@@H]4COP(=O)(S)O[C@@H]2[C@@H]3F)C(=O)N1.

What is the InChIKey of 9-[(1R,6R,8R,9S,10R,15R,17R,18S)-8-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-9,18-difluoro-12-hydroxy-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]-2-imino-5H-purin-6-one?

The InChIKey is JARFCOBSGBBWAA-JQLHTPMJSA-N. The full InChI is InChI=1S/C19H21F2N11O8P2S3/c20-7-6-2-37-42(35,44)39-11-5(38-17(8(11)21)32-14-9(29-30-32)13(22)24-3-25-14)1-36-41(34,43)40-12(7)18(45-6)31-4-26-10-15(31)27-19(23)28-16(10)33/h3-8,10-12,17-18H,1-2H2,(H,34,43)(H,35,44)(H2,22,24,25)(H2,23,28,33)/t5-,6-,7-,8+,10?,11-,12-,17-,18-,41?,42?/m1/s1.

What are the key properties of 9-[(1R,6R,8R,9S,10R,15R,17R,18S)-8-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-9,18-difluoro-12-hydroxy-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]-2-imino-5H-purin-6-one?

9-[(1R,6R,8R,9S,10R,15R,17R,18S)-8-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-9,18-difluoro-12-hydroxy-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]-2-imino-5H-purin-6-one has a molecular weight of 727.59 g/mol, XLogP of 0.07, 2 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(1R,6R,8R,9S,10R,15R,17R,18S)-8-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-9,18-difluoro-12-hydroxy-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]-2-imino-5H-purin-6-one is sourced from PubChem (CID 166177606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).