(6R,8R,17R)-8,17-bis(6-aminopurin-9-yl)-9-fluoro-12-methoxy-3-oxido-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol

C21H24FN10O10P2S- — CID 149392605

About (6R,8R,17R)-8,17-bis(6-aminopurin-9-yl)-9-fluoro-12-methoxy-3-oxido-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol

(6R,8R,17R)-8,17-bis(6-aminopurin-9-yl)-9-fluoro-12-methoxy-3-oxido-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol (PubChem CID 149392605) has the molecular formula C21H24FN10O10P2S- and a molecular weight of 689.50 g/mol. Its IUPAC name is (6R,8R,17R)-8,17-bis(6-aminopurin-9-yl)-9-fluoro-12-methoxy-3-oxido-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol.

Molecular Properties

• Compound Name: (6R,8R,17R)-8,17-bis(6-aminopurin-9-yl)-9-fluoro-12-methoxy-3-oxido-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol
• PubChem CID: 149392605
• Molecular Formula: C21H24FN10O10P2S-
• Molecular Weight: 689.50 g/mol
• Exact Mass: 689.09
• IUPAC Name: (6R,8R,17R)-8,17-bis(6-aminopurin-9-yl)-9-fluoro-12-methoxy-3-oxido-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol
• SMILES: COP1(=O)OCC2O[C@@H](n3cnc4c(N)ncnc43)C(OP([O-])(=S)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)C(F)C3O1)C2O
• InChI: InChI=1S/C21H25FN10O10P2S/c1-36-43(34)37-2-8-13(33)15(21(39-8)32-7-30-12-17(24)26-5-28-19(12)32)42-44(35,45)38-3-9-14(41-43)10(22)20(40-9)31-6-29-11-16(23)25-4-27-18(11)31/h4-10,13-15,20-21,33H,2-3H2,1H3,(H,35,45)(H2,23,25,27)(H2,24,26,28)/p-1/t8?,9-,10?,13?,14?,15?,20-,21-,43?,44?/m1/s1
• InChIKey: YNVGAYNYKMSUOE-DBBKBUFQSA-M
• XLogP: -0.52
• TPSA: 264.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.50
LogP ≤ 5	-0.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R,8R,17R)-8,17-bis(6-aminopurin-9-yl)-9-fluoro-12-methoxy-3-oxido-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol?

The IUPAC name of (6R,8R,17R)-8,17-bis(6-aminopurin-9-yl)-9-fluoro-12-methoxy-3-oxido-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol (CID 149392605) is (6R,8R,17R)-8,17-bis(6-aminopurin-9-yl)-9-fluoro-12-methoxy-3-oxido-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol.

What is the SMILES notation for (6R,8R,17R)-8,17-bis(6-aminopurin-9-yl)-9-fluoro-12-methoxy-3-oxido-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol?

The canonical SMILES for (6R,8R,17R)-8,17-bis(6-aminopurin-9-yl)-9-fluoro-12-methoxy-3-oxido-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol is COP1(=O)OCC2O[C@@H](n3cnc4c(N)ncnc43)C(OP([O-])(=S)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)C(F)C3O1)C2O.

What is the InChIKey of (6R,8R,17R)-8,17-bis(6-aminopurin-9-yl)-9-fluoro-12-methoxy-3-oxido-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol?

The InChIKey is YNVGAYNYKMSUOE-DBBKBUFQSA-M. The full InChI is InChI=1S/C21H25FN10O10P2S/c1-36-43(34)37-2-8-13(33)15(21(39-8)32-7-30-12-17(24)26-5-28-19(12)32)42-44(35,45)38-3-9-14(41-43)10(22)20(40-9)31-6-29-11-16(23)25-4-27-18(11)31/h4-10,13-15,20-21,33H,2-3H2,1H3,(H,35,45)(H2,23,25,27)(H2,24,26,28)/p-1/t8?,9-,10?,13?,14?,15?,20-,21-,43?,44?/m1/s1.

What are the key properties of (6R,8R,17R)-8,17-bis(6-aminopurin-9-yl)-9-fluoro-12-methoxy-3-oxido-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol?

(6R,8R,17R)-8,17-bis(6-aminopurin-9-yl)-9-fluoro-12-methoxy-3-oxido-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol has a molecular weight of 689.50 g/mol, XLogP of -0.52, 3 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,8R,17R)-8,17-bis(6-aminopurin-9-yl)-9-fluoro-12-methoxy-3-oxido-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol is sourced from PubChem (CID 149392605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).