1-[(1S,6R,8R,9R,10R,15R,17R)-12-(12-amino-2-oxododecyl)sulfanyl-17-(6-aminopurin-9-yl)-9-fluoro-3-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]pyrimidine-2,4-dione

C31H45FN8O12P2S — CID 170220388

About 1-[(1S,6R,8R,9R,10R,15R,17R)-12-(12-amino-2-oxododecyl)sulfanyl-17-(6-aminopurin-9-yl)-9-fluoro-3-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]pyrimidine-2,4-dione

1-[(1S,6R,8R,9R,10R,15R,17R)-12-(12-amino-2-oxododecyl)sulfanyl-17-(6-aminopurin-9-yl)-9-fluoro-3-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]pyrimidine-2,4-dione (PubChem CID 170220388) has the molecular formula C31H45FN8O12P2S and a molecular weight of 834.76 g/mol. Its IUPAC name is 1-[(1S,6R,8R,9R,10R,15R,17R)-12-(12-amino-2-oxododecyl)sulfanyl-17-(6-aminopurin-9-yl)-9-fluoro-3-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(1S,6R,8R,9R,10R,15R,17R)-12-(12-amino-2-oxododecyl)sulfanyl-17-(6-aminopurin-9-yl)-9-fluoro-3-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]pyrimidine-2,4-dione
• PubChem CID: 170220388
• Molecular Formula: C31H45FN8O12P2S
• Molecular Weight: 834.76 g/mol
• Exact Mass: 834.23
• IUPAC Name: 1-[(1S,6R,8R,9R,10R,15R,17R)-12-(12-amino-2-oxododecyl)sulfanyl-17-(6-aminopurin-9-yl)-9-fluoro-3-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]pyrimidine-2,4-dione
• SMILES: NCCCCCCCCCCC(=O)CSP1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C[C@@H]2OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](F)[C@@H]2O1
• InChI: InChI=1S/C31H45FN8O12P2S/c32-25-27-22(50-30(25)39-12-10-23(42)38-31(39)43)15-47-53(44,45)51-20-13-24(40-18-37-26-28(34)35-17-36-29(26)40)49-21(20)14-48-54(46,52-27)55-16-19(41)9-7-5-3-1-2-4-6-8-11-33/h10,12,17-18,20-22,24-25,27,30H,1-9,11,13-16,33H2,(H,44,45)(H2,34,35,36)(H,38,42,43)/t20-,21+,22+,24+,25+,27+,30+,54?/m0/s1
• InChIKey: FLUYTWIHHJJOQP-VWCQZDMXSA-N
• XLogP: 3.28
• TPSA: 277.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 15
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	834.76
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,6R,8R,9R,10R,15R,17R)-12-(12-amino-2-oxododecyl)sulfanyl-17-(6-aminopurin-9-yl)-9-fluoro-3-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]pyrimidine-2,4-dione?

The IUPAC name of 1-[(1S,6R,8R,9R,10R,15R,17R)-12-(12-amino-2-oxododecyl)sulfanyl-17-(6-aminopurin-9-yl)-9-fluoro-3-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]pyrimidine-2,4-dione (CID 170220388) is 1-[(1S,6R,8R,9R,10R,15R,17R)-12-(12-amino-2-oxododecyl)sulfanyl-17-(6-aminopurin-9-yl)-9-fluoro-3-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]pyrimidine-2,4-dione.

What is the SMILES notation for 1-[(1S,6R,8R,9R,10R,15R,17R)-12-(12-amino-2-oxododecyl)sulfanyl-17-(6-aminopurin-9-yl)-9-fluoro-3-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]pyrimidine-2,4-dione?

The canonical SMILES for 1-[(1S,6R,8R,9R,10R,15R,17R)-12-(12-amino-2-oxododecyl)sulfanyl-17-(6-aminopurin-9-yl)-9-fluoro-3-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]pyrimidine-2,4-dione is NCCCCCCCCCCC(=O)CSP1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C[C@@H]2OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](F)[C@@H]2O1.

What is the InChIKey of 1-[(1S,6R,8R,9R,10R,15R,17R)-12-(12-amino-2-oxododecyl)sulfanyl-17-(6-aminopurin-9-yl)-9-fluoro-3-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]pyrimidine-2,4-dione?

The InChIKey is FLUYTWIHHJJOQP-VWCQZDMXSA-N. The full InChI is InChI=1S/C31H45FN8O12P2S/c32-25-27-22(50-30(25)39-12-10-23(42)38-31(39)43)15-47-53(44,45)51-20-13-24(40-18-37-26-28(34)35-17-36-29(26)40)49-21(20)14-48-54(46,52-27)55-16-19(41)9-7-5-3-1-2-4-6-8-11-33/h10,12,17-18,20-22,24-25,27,30H,1-9,11,13-16,33H2,(H,44,45)(H2,34,35,36)(H,38,42,43)/t20-,21+,22+,24+,25+,27+,30+,54?/m0/s1.

What are the key properties of 1-[(1S,6R,8R,9R,10R,15R,17R)-12-(12-amino-2-oxododecyl)sulfanyl-17-(6-aminopurin-9-yl)-9-fluoro-3-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]pyrimidine-2,4-dione?

1-[(1S,6R,8R,9R,10R,15R,17R)-12-(12-amino-2-oxododecyl)sulfanyl-17-(6-aminopurin-9-yl)-9-fluoro-3-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]pyrimidine-2,4-dione has a molecular weight of 834.76 g/mol, XLogP of 3.28, 15 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S,6R,8R,9R,10R,15R,17R)-12-(12-amino-2-oxododecyl)sulfanyl-17-(6-aminopurin-9-yl)-9-fluoro-3-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 170220388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).