2-amino-9-[(1S,6R,8R,9S,10S,15R,17R,18S)-17-(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,16-pentaoxa-13-aza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one

C20H23F2N11O8P2S2 — CID 163821691

About 2-amino-9-[(1S,6R,8R,9S,10S,15R,17R,18S)-17-(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,16-pentaoxa-13-aza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one

2-amino-9-[(1S,6R,8R,9S,10S,15R,17R,18S)-17-(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,16-pentaoxa-13-aza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one (PubChem CID 163821691) has the molecular formula C20H23F2N11O8P2S2 and a molecular weight of 709.55 g/mol. Its IUPAC name is 2-amino-9-[(1S,6R,8R,9S,10S,15R,17R,18S)-17-(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,16-pentaoxa-13-aza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[(1S,6R,8R,9S,10S,15R,17R,18S)-17-(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,16-pentaoxa-13-aza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one
• PubChem CID: 163821691
• Molecular Formula: C20H23F2N11O8P2S2
• Molecular Weight: 709.55 g/mol
• Exact Mass: 709.06
• IUPAC Name: 2-amino-9-[(1S,6R,8R,9S,10S,15R,17R,18S)-17-(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,16-pentaoxa-13-aza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one
• SMILES: Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(S)O[C@@H]4[C@H](F)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4CNP(O)(=S)O[C@@H]3[C@@H]2F)c(=O)[nH]1
• InChI: InChI=1S/C20H23F2N11O8P2S2/c21-8-12-6(38-18(8)32-4-27-10-14(23)25-3-26-15(10)32)1-29-42(35,44)40-13-7(2-37-43(36,45)41-12)39-19(9(13)22)33-5-28-11-16(33)30-20(24)31-17(11)34/h3-9,12-13,18-19H,1-2H2,(H,36,45)(H2,23,25,26)(H2,29,35,44)(H3,24,30,31,34)/t6-,7-,8+,9+,12+,13+,18-,19-,42?,43?/m1/s1
• InChIKey: NVYWPYSHRSQXIF-QTZJUOGPSA-N
• XLogP: 0.24
• TPSA: 254.69 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 2
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	709.55
LogP ≤ 5	0.24
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 2-amino-9-[(1S,6R,8R,9S,10S,15R,17R,18S)-17-(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,16-pentaoxa-13-aza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[(1S,6R,8R,9S,10S,15R,17R,18S)-17-(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,16-pentaoxa-13-aza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one (CID 163821691) is 2-amino-9-[(1S,6R,8R,9S,10S,15R,17R,18S)-17-(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,16-pentaoxa-13-aza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one.

What is the SMILES notation for 2-amino-9-[(1S,6R,8R,9S,10S,15R,17R,18S)-17-(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,16-pentaoxa-13-aza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one?

The canonical SMILES for 2-amino-9-[(1S,6R,8R,9S,10S,15R,17R,18S)-17-(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,16-pentaoxa-13-aza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one is Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(S)O[C@@H]4[C@H](F)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4CNP(O)(=S)O[C@@H]3[C@@H]2F)c(=O)[nH]1.

What is the InChIKey of 2-amino-9-[(1S,6R,8R,9S,10S,15R,17R,18S)-17-(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,16-pentaoxa-13-aza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one?

The InChIKey is NVYWPYSHRSQXIF-QTZJUOGPSA-N. The full InChI is InChI=1S/C20H23F2N11O8P2S2/c21-8-12-6(38-18(8)32-4-27-10-14(23)25-3-26-15(10)32)1-29-42(35,44)40-13-7(2-37-43(36,45)41-12)39-19(9(13)22)33-5-28-11-16(33)30-20(24)31-17(11)34/h3-9,12-13,18-19H,1-2H2,(H,36,45)(H2,23,25,26)(H2,29,35,44)(H3,24,30,31,34)/t6-,7-,8+,9+,12+,13+,18-,19-,42?,43?/m1/s1.

What are the key properties of 2-amino-9-[(1S,6R,8R,9S,10S,15R,17R,18S)-17-(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,16-pentaoxa-13-aza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one?

2-amino-9-[(1S,6R,8R,9S,10S,15R,17R,18S)-17-(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,16-pentaoxa-13-aza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one has a molecular weight of 709.55 g/mol, XLogP of 0.24, 2 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(1S,6R,8R,9S,10S,15R,17R,18S)-17-(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,16-pentaoxa-13-aza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one is sourced from PubChem (CID 163821691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).