N-[(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-3-oxo-12-sulfanylidene-2,7,11,16-tetraoxa-4-aza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]thiohydroxylamine

C21H26F2N12O6P2S2 — CID 158592461

About N-[(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-3-oxo-12-sulfanylidene-2,7,11,16-tetraoxa-4-aza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]thiohydroxylamine

N-[(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-3-oxo-12-sulfanylidene-2,7,11,16-tetraoxa-4-aza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]thiohydroxylamine (PubChem CID 158592461) has the molecular formula C21H26F2N12O6P2S2 and a molecular weight of 706.59 g/mol. Its IUPAC name is N-[(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-3-oxo-12-sulfanylidene-2,7,11,16-tetraoxa-4-aza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]thiohydroxylamine.

Molecular Properties

• Compound Name: N-[(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-3-oxo-12-sulfanylidene-2,7,11,16-tetraoxa-4-aza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]thiohydroxylamine
• PubChem CID: 158592461
• Molecular Formula: C21H26F2N12O6P2S2
• Molecular Weight: 706.59 g/mol
• Exact Mass: 706.10
• IUPAC Name: N-[(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-3-oxo-12-sulfanylidene-2,7,11,16-tetraoxa-4-aza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]thiohydroxylamine
• SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CCP(O)(=S)O[C@H]3[C@@H](F)[C@H](n4cnc5c(N)ncnc54)O[C@@H]3CNP(=O)(NS)O[C@H]2[C@H]1F
• InChI: InChI=1S/C21H26F2N12O6P2S2/c22-10-14-8(38-20(10)34-6-30-12-16(24)26-4-28-18(12)34)1-2-42(36,45)40-15-9(3-32-43(37,33-44)41-14)39-21(11(15)23)35-7-31-13-17(25)27-5-29-19(13)35/h4-11,14-15,20-21,44H,1-3H2,(H,36,45)(H2,24,26,28)(H2,25,27,29)(H2,32,33,37)/t8-,9-,10-,11-,14-,15-,20-,21-,42?,43?/m1/s1
• InChIKey: PSPGSRUHUBBXGN-TTXZAUQFSA-N
• XLogP: 0.91
• TPSA: 237.52 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	706.59
LogP ≤ 5	0.91
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-3-oxo-12-sulfanylidene-2,7,11,16-tetraoxa-4-aza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]thiohydroxylamine?

The IUPAC name of N-[(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-3-oxo-12-sulfanylidene-2,7,11,16-tetraoxa-4-aza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]thiohydroxylamine (CID 158592461) is N-[(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-3-oxo-12-sulfanylidene-2,7,11,16-tetraoxa-4-aza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]thiohydroxylamine.

What is the SMILES notation for N-[(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-3-oxo-12-sulfanylidene-2,7,11,16-tetraoxa-4-aza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]thiohydroxylamine?

The canonical SMILES for N-[(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-3-oxo-12-sulfanylidene-2,7,11,16-tetraoxa-4-aza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]thiohydroxylamine is Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CCP(O)(=S)O[C@H]3[C@@H](F)[C@H](n4cnc5c(N)ncnc54)O[C@@H]3CNP(=O)(NS)O[C@H]2[C@H]1F.

What is the InChIKey of N-[(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-3-oxo-12-sulfanylidene-2,7,11,16-tetraoxa-4-aza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]thiohydroxylamine?

The InChIKey is PSPGSRUHUBBXGN-TTXZAUQFSA-N. The full InChI is InChI=1S/C21H26F2N12O6P2S2/c22-10-14-8(38-20(10)34-6-30-12-16(24)26-4-28-18(12)34)1-2-42(36,45)40-15-9(3-32-43(37,33-44)41-14)39-21(11(15)23)35-7-31-13-17(25)27-5-29-19(13)35/h4-11,14-15,20-21,44H,1-3H2,(H,36,45)(H2,24,26,28)(H2,25,27,29)(H2,32,33,37)/t8-,9-,10-,11-,14-,15-,20-,21-,42?,43?/m1/s1.

What are the key properties of N-[(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-3-oxo-12-sulfanylidene-2,7,11,16-tetraoxa-4-aza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]thiohydroxylamine?

N-[(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-3-oxo-12-sulfanylidene-2,7,11,16-tetraoxa-4-aza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]thiohydroxylamine has a molecular weight of 706.59 g/mol, XLogP of 0.91, 3 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-3-oxo-12-sulfanylidene-2,7,11,16-tetraoxa-4-aza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]thiohydroxylamine is sourced from PubChem (CID 158592461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).