(1S,10S,15R)-8,17-bis(6-aminopurin-9-yl)-9-fluoro-3-hydroxy-12-methoxy-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol

C21H25FN10O10P2S — CID 129202883

About (1S,10S,15R)-8,17-bis(6-aminopurin-9-yl)-9-fluoro-3-hydroxy-12-methoxy-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol

(1S,10S,15R)-8,17-bis(6-aminopurin-9-yl)-9-fluoro-3-hydroxy-12-methoxy-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol (PubChem CID 129202883) has the molecular formula C21H25FN10O10P2S and a molecular weight of 690.50 g/mol. Its IUPAC name is (1S,10S,15R)-8,17-bis(6-aminopurin-9-yl)-9-fluoro-3-hydroxy-12-methoxy-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: (1S,10S,15R)-8,17-bis(6-aminopurin-9-yl)-9-fluoro-3-hydroxy-12-methoxy-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol
• PubChem CID: 129202883
• Molecular Formula: C21H25FN10O10P2S
• Molecular Weight: 690.50 g/mol
• Exact Mass: 690.09
• IUPAC Name: (1S,10S,15R)-8,17-bis(6-aminopurin-9-yl)-9-fluoro-3-hydroxy-12-methoxy-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)OC[C@H]2OC(n3cnc4c(N)ncnc43)[C@@H](OP(O)(=S)OCC3OC(n4cnc5c(N)ncnc54)C(F)[C@H]3O1)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)/t8-,9?,10?,13?,14+,15+,20?,21?,43?,44?/m1/s1
• InChIKey: YNVGAYNYKMSUOE-YQUNKDHFSA-N
• XLogP: 0.11
• TPSA: 261.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.50
LogP ≤ 5	0.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,10S,15R)-8,17-bis(6-aminopurin-9-yl)-9-fluoro-3-hydroxy-12-methoxy-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 (1S,10S,15R)-8,17-bis(6-aminopurin-9-yl)-9-fluoro-3-hydroxy-12-methoxy-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol (CID 129202883) is (1S,10S,15R)-8,17-bis(6-aminopurin-9-yl)-9-fluoro-3-hydroxy-12-methoxy-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 (1S,10S,15R)-8,17-bis(6-aminopurin-9-yl)-9-fluoro-3-hydroxy-12-methoxy-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 (1S,10S,15R)-8,17-bis(6-aminopurin-9-yl)-9-fluoro-3-hydroxy-12-methoxy-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)OC[C@H]2OC(n3cnc4c(N)ncnc43)[C@@H](OP(O)(=S)OCC3OC(n4cnc5c(N)ncnc54)C(F)[C@H]3O1)C2O.

What is the InChIKey of (1S,10S,15R)-8,17-bis(6-aminopurin-9-yl)-9-fluoro-3-hydroxy-12-methoxy-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-YQUNKDHFSA-N. 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)/t8-,9?,10?,13?,14+,15+,20?,21?,43?,44?/m1/s1.

What are the key properties of (1S,10S,15R)-8,17-bis(6-aminopurin-9-yl)-9-fluoro-3-hydroxy-12-methoxy-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol?

(1S,10S,15R)-8,17-bis(6-aminopurin-9-yl)-9-fluoro-3-hydroxy-12-methoxy-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 690.50 g/mol, XLogP of 0.11, 3 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,10S,15R)-8,17-bis(6-aminopurin-9-yl)-9-fluoro-3-hydroxy-12-methoxy-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 129202883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).