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

C22H26FN9O9P2S2 — CID 170190786

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

2-amino-9-[(1S,6S,8S,9R,10S,15R,17R,18R)-9-fluoro-18-hydroxy-3,12-dimethylidene-17-(6-oxo-1H-purin-9-yl)-3,12-bis(sulfanyl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one (PubChem CID 170190786) has the molecular formula C22H26FN9O9P2S2 and a molecular weight of 705.58 g/mol. Its IUPAC name is 2-amino-9-[(1S,6S,8S,9R,10S,15R,17R,18R)-9-fluoro-18-hydroxy-3,12-dimethylidene-17-(6-oxo-1H-purin-9-yl)-3,12-bis(sulfanyl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[(1S,6S,8S,9R,10S,15R,17R,18R)-9-fluoro-18-hydroxy-3,12-dimethylidene-17-(6-oxo-1H-purin-9-yl)-3,12-bis(sulfanyl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one
• PubChem CID: 170190786
• Molecular Formula: C22H26FN9O9P2S2
• Molecular Weight: 705.58 g/mol
• Exact Mass: 705.08
• IUPAC Name: 2-amino-9-[(1S,6S,8S,9R,10S,15R,17R,18R)-9-fluoro-18-hydroxy-3,12-dimethylidene-17-(6-oxo-1H-purin-9-yl)-3,12-bis(sulfanyl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one
• SMILES: C=P1(S)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]cnc43)[C@H](O)[C@@H]2OP(=C)(S)OC[C@@H]2O[C@H](n3cnc4c(=O)[nH]c(N)nc43)[C@H](F)[C@H]2O1
• InChI: InChI=1S/C22H26FN9O9P2S2/c1-42(44)37-4-9-15(13(33)21(39-9)31-6-27-11-16(31)25-5-26-18(11)34)41-43(2,45)36-3-8-14(40-42)10(23)20(38-8)32-7-28-12-17(32)29-22(24)30-19(12)35/h5-10,13-15,20-21,33,44-45H,1-4H2,(H,25,26,34)(H3,24,29,30,35)/t8-,9+,10+,13+,14-,15+,20-,21+,42?,43?/m0/s1
• InChIKey: IOQHZMNSOPXXQL-AXCAMFELSA-N
• XLogP: 0.39
• TPSA: 228.77 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 2
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	705.58
LogP ≤ 5	0.39
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

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,6S,8S,9R,10S,15R,17R,18R)-9-fluoro-18-hydroxy-3,12-dimethylidene-17-(6-oxo-1H-purin-9-yl)-3,12-bis(sulfanyl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[(1S,6S,8S,9R,10S,15R,17R,18R)-9-fluoro-18-hydroxy-3,12-dimethylidene-17-(6-oxo-1H-purin-9-yl)-3,12-bis(sulfanyl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one (CID 170190786) is 2-amino-9-[(1S,6S,8S,9R,10S,15R,17R,18R)-9-fluoro-18-hydroxy-3,12-dimethylidene-17-(6-oxo-1H-purin-9-yl)-3,12-bis(sulfanyl)-2,4,7,11,13,16-hexaoxa-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,6S,8S,9R,10S,15R,17R,18R)-9-fluoro-18-hydroxy-3,12-dimethylidene-17-(6-oxo-1H-purin-9-yl)-3,12-bis(sulfanyl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one?

The canonical SMILES for 2-amino-9-[(1S,6S,8S,9R,10S,15R,17R,18R)-9-fluoro-18-hydroxy-3,12-dimethylidene-17-(6-oxo-1H-purin-9-yl)-3,12-bis(sulfanyl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one is C=P1(S)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]cnc43)[C@H](O)[C@@H]2OP(=C)(S)OC[C@@H]2O[C@H](n3cnc4c(=O)[nH]c(N)nc43)[C@H](F)[C@H]2O1.

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

The InChIKey is IOQHZMNSOPXXQL-AXCAMFELSA-N. The full InChI is InChI=1S/C22H26FN9O9P2S2/c1-42(44)37-4-9-15(13(33)21(39-9)31-6-27-11-16(31)25-5-26-18(11)34)41-43(2,45)36-3-8-14(40-42)10(23)20(38-8)32-7-28-12-17(32)29-22(24)30-19(12)35/h5-10,13-15,20-21,33,44-45H,1-4H2,(H,25,26,34)(H3,24,29,30,35)/t8-,9+,10+,13+,14-,15+,20-,21+,42?,43?/m0/s1.

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

2-amino-9-[(1S,6S,8S,9R,10S,15R,17R,18R)-9-fluoro-18-hydroxy-3,12-dimethylidene-17-(6-oxo-1H-purin-9-yl)-3,12-bis(sulfanyl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one has a molecular weight of 705.58 g/mol, XLogP of 0.39, 2 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(1S,6S,8S,9R,10S,15R,17R,18R)-9-fluoro-18-hydroxy-3,12-dimethylidene-17-(6-oxo-1H-purin-9-yl)-3,12-bis(sulfanyl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one is sourced from PubChem (CID 170190786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).