9-[(6R,8R,10R,15R,17R)-17-(6-amino-2-chloropurin-9-yl)-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-2-chloropurin-6-amine

C20H22Cl2N10O8P2S2 — CID 170925934

About 9-[(6R,8R,10R,15R,17R)-17-(6-amino-2-chloropurin-9-yl)-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-2-chloropurin-6-amine

9-[(6R,8R,10R,15R,17R)-17-(6-amino-2-chloropurin-9-yl)-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-2-chloropurin-6-amine (PubChem CID 170925934) has the molecular formula C20H22Cl2N10O8P2S2 and a molecular weight of 727.45 g/mol. Its IUPAC name is 9-[(6R,8R,10R,15R,17R)-17-(6-amino-2-chloropurin-9-yl)-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-2-chloropurin-6-amine.

Molecular Properties

• Compound Name: 9-[(6R,8R,10R,15R,17R)-17-(6-amino-2-chloropurin-9-yl)-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-2-chloropurin-6-amine
• PubChem CID: 170925934
• Molecular Formula: C20H22Cl2N10O8P2S2
• Molecular Weight: 727.45 g/mol
• Exact Mass: 725.99
• IUPAC Name: 9-[(6R,8R,10R,15R,17R)-17-(6-amino-2-chloropurin-9-yl)-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-2-chloropurin-6-amine
• SMILES: Nc1nc(Cl)nc2c1ncn2[C@H]1CC2OP(=O)(S)OC[C@H]3O[C@@H](n4cnc5c(N)nc(Cl)nc54)C[C@H]3OP(O)(=S)OC[C@H]2O1
• InChI: InChI=1S/C20H22Cl2N10O8P2S2/c21-19-27-15(23)13-17(29-19)31(5-25-13)11-1-7-9(37-11)3-35-42(34,44)40-8-2-12(38-10(8)4-36-41(33,43)39-7)32-6-26-14-16(24)28-20(22)30-18(14)32/h5-12H,1-4H2,(H,33,43)(H,34,44)(H2,23,27,29)(H2,24,28,30)/t7-,8?,9-,10-,11-,12-,41?,42?/m1/s1
• InChIKey: ONQHQLMUHLBZBS-IXEFLWEWSA-N
• XLogP: 2.78
• TPSA: 231.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.45
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	4
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 9-[(6R,8R,10R,15R,17R)-17-(6-amino-2-chloropurin-9-yl)-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-2-chloropurin-6-amine?

The IUPAC name of 9-[(6R,8R,10R,15R,17R)-17-(6-amino-2-chloropurin-9-yl)-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-2-chloropurin-6-amine (CID 170925934) is 9-[(6R,8R,10R,15R,17R)-17-(6-amino-2-chloropurin-9-yl)-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-2-chloropurin-6-amine.

What is the SMILES notation for 9-[(6R,8R,10R,15R,17R)-17-(6-amino-2-chloropurin-9-yl)-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-2-chloropurin-6-amine?

The canonical SMILES for 9-[(6R,8R,10R,15R,17R)-17-(6-amino-2-chloropurin-9-yl)-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-2-chloropurin-6-amine is Nc1nc(Cl)nc2c1ncn2[C@H]1CC2OP(=O)(S)OC[C@H]3O[C@@H](n4cnc5c(N)nc(Cl)nc54)C[C@H]3OP(O)(=S)OC[C@H]2O1.

What is the InChIKey of 9-[(6R,8R,10R,15R,17R)-17-(6-amino-2-chloropurin-9-yl)-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-2-chloropurin-6-amine?

The InChIKey is ONQHQLMUHLBZBS-IXEFLWEWSA-N. The full InChI is InChI=1S/C20H22Cl2N10O8P2S2/c21-19-27-15(23)13-17(29-19)31(5-25-13)11-1-7-9(37-11)3-35-42(34,44)40-8-2-12(38-10(8)4-36-41(33,43)39-7)32-6-26-14-16(24)28-20(22)30-18(14)32/h5-12H,1-4H2,(H,33,43)(H,34,44)(H2,23,27,29)(H2,24,28,30)/t7-,8?,9-,10-,11-,12-,41?,42?/m1/s1.

What are the key properties of 9-[(6R,8R,10R,15R,17R)-17-(6-amino-2-chloropurin-9-yl)-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-2-chloropurin-6-amine?

9-[(6R,8R,10R,15R,17R)-17-(6-amino-2-chloropurin-9-yl)-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-2-chloropurin-6-amine has a molecular weight of 727.45 g/mol, XLogP of 2.78, 2 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(6R,8R,10R,15R,17R)-17-(6-amino-2-chloropurin-9-yl)-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-2-chloropurin-6-amine is sourced from PubChem (CID 170925934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).