2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18S)-9,18-difluoro-3,12-dihydroxy-8-(4-oxo-5H-pyrrolo[2,3-b]pyridin-1-yl)-3,12-bis(sulfanylidene)-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one

C₂₂H₂₃F₂N₇O₉P₂S₃ — CID 157051053

About 2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18S)-9,18-difluoro-3,12-dihydroxy-8-(4-oxo-5H-pyrrolo[2,3-b]pyridin-1-yl)-3,12-bis(sulfanylidene)-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one

2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18S)-9,18-difluoro-3,12-dihydroxy-8-(4-oxo-5H-pyrrolo[2,3-b]pyridin-1-yl)-3,12-bis(sulfanylidene)-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one (PubChem CID 157051053) has the molecular formula C₂₂H₂₃F₂N₇O₉P₂S₃ and a molecular weight of 725.61 g/mol. Its IUPAC name is 2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18S)-9,18-difluoro-3,12-dihydroxy-8-(4-oxo-5H-pyrrolo[2,3-b]pyridin-1-yl)-3,12-bis(sulfanylidene)-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18S)-9,18-difluoro-3,12-dihydroxy-8-(4-oxo-5H-pyrrolo[2,3-b]pyridin-1-yl)-3,12-bis(sulfanylidene)-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
• PubChem CID: 157051053
• Molecular Formula: C₂₂H₂₃F₂N₇O₉P₂S₃
• Molecular Weight: 725.61 g/mol
• Exact Mass: 725.02
• IUPAC Name: 2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18S)-9,18-difluoro-3,12-dihydroxy-8-(4-oxo-5H-pyrrolo[2,3-b]pyridin-1-yl)-3,12-bis(sulfanylidene)-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
• SMILES: Nc1nc2c(ncn2[C@@H]2S[C@@H]3COP(O)(=S)O[C@H]4[C@H](F)[C@H](n5ccc6c5N=CCC6=O)O[C@@H]4COP(O)(=S)O[C@@H]2[C@@H]3F)c(=O)[nH]1
• InChI: InChI=1S/C22H23F2N7O9P2S3/c23-12-11-6-37-42(35,44)39-15-10(38-20(13(15)24)30-4-2-8-9(32)1-3-26-17(8)30)5-36-41(34,43)40-16(12)21(45-11)31-7-27-14-18(31)28-22(25)29-19(14)33/h2-4,7,10-13,15-16,20-21H,1,5-6H2,(H,34,43)(H,35,44)(H3,25,28,29,33)/t10-,11-,12-,13+,15-,16-,20-,21-,41?,42?/m1/s1
• InChIKey: GKSZBUCNNMVFHV-XXYBLNITSA-N
• XLogP: 1.93
• TPSA: 210.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 2
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.61
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18S)-9,18-difluoro-3,12-dihydroxy-8-(4-oxo-5H-pyrrolo[2,3-b]pyridin-1-yl)-3,12-bis(sulfanylidene)-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18S)-9,18-difluoro-3,12-dihydroxy-8-(4-oxo-5H-pyrrolo[2,3-b]pyridin-1-yl)-3,12-bis(sulfanylidene)-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one (CID 157051053) is 2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18S)-9,18-difluoro-3,12-dihydroxy-8-(4-oxo-5H-pyrrolo[2,3-b]pyridin-1-yl)-3,12-bis(sulfanylidene)-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one.

What is the SMILES notation for 2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18S)-9,18-difluoro-3,12-dihydroxy-8-(4-oxo-5H-pyrrolo[2,3-b]pyridin-1-yl)-3,12-bis(sulfanylidene)-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one?

The canonical SMILES for 2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18S)-9,18-difluoro-3,12-dihydroxy-8-(4-oxo-5H-pyrrolo[2,3-b]pyridin-1-yl)-3,12-bis(sulfanylidene)-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one is Nc1nc2c(ncn2[C@@H]2S[C@@H]3COP(O)(=S)O[C@H]4[C@H](F)[C@H](n5ccc6c5N=CCC6=O)O[C@@H]4COP(O)(=S)O[C@@H]2[C@@H]3F)c(=O)[nH]1.

What is the InChIKey of 2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18S)-9,18-difluoro-3,12-dihydroxy-8-(4-oxo-5H-pyrrolo[2,3-b]pyridin-1-yl)-3,12-bis(sulfanylidene)-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one?

The InChIKey is GKSZBUCNNMVFHV-XXYBLNITSA-N. The full InChI is InChI=1S/C22H23F2N7O9P2S3/c23-12-11-6-37-42(35,44)39-15-10(38-20(13(15)24)30-4-2-8-9(32)1-3-26-17(8)30)5-36-41(34,43)40-16(12)21(45-11)31-7-27-14-18(31)28-22(25)29-19(14)33/h2-4,7,10-13,15-16,20-21H,1,5-6H2,(H,34,43)(H,35,44)(H3,25,28,29,33)/t10-,11-,12-,13+,15-,16-,20-,21-,41?,42?/m1/s1.

What are the key properties of 2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18S)-9,18-difluoro-3,12-dihydroxy-8-(4-oxo-5H-pyrrolo[2,3-b]pyridin-1-yl)-3,12-bis(sulfanylidene)-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one?

2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18S)-9,18-difluoro-3,12-dihydroxy-8-(4-oxo-5H-pyrrolo[2,3-b]pyridin-1-yl)-3,12-bis(sulfanylidene)-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one has a molecular weight of 725.61 g/mol, XLogP of 1.93, 2 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18S)-9,18-difluoro-3,12-dihydroxy-8-(4-oxo-5H-pyrrolo[2,3-b]pyridin-1-yl)-3,12-bis(sulfanylidene)-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one is sourced from PubChem (CID 157051053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157051053 — identifiers, structure, computed properties (public domain)

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