(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-9-chloro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol

C21H24ClN9O9P2S2 — CID 153284406

About (1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-9-chloro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol

(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-9-chloro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol (PubChem CID 153284406) has the molecular formula C21H24ClN9O9P2S2 and a molecular weight of 708.01 g/mol. Its IUPAC name is (1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-9-chloro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol.

Molecular Properties

• Compound Name: (1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-9-chloro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol
• PubChem CID: 153284406
• Molecular Formula: C21H24ClN9O9P2S2
• Molecular Weight: 708.01 g/mol
• Exact Mass: 707.03
• IUPAC Name: (1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-9-chloro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol
• SMILES: Nc1ncnc2c1ccn2[C@@H]1O[C@@H]2COP(O)(=S)O[C@@H]3[C@H](O)[C@@H](COP(=O)(S)O[C@H]2[C@H]1Cl)O[C@H]3n1cnc2c(N)ncnc21
• InChI: InChI=1S/C21H24ClN9O9P2S2/c22-11-14-10(38-20(11)30-2-1-8-16(23)25-5-27-18(8)30)4-36-42(34,44)40-15-13(32)9(3-35-41(33,43)39-14)37-21(15)31-7-29-12-17(24)26-6-28-19(12)31/h1-2,5-7,9-11,13-15,20-21,32H,3-4H2,(H,33,43)(H,34,44)(H2,23,25,27)(H2,24,26,28)/t9-,10-,11-,13-,14-,15-,20-,21-,41?,42?/m1/s1
• InChIKey: ZBTBBMJYMLHDLG-VIUSVGBCSA-N
• XLogP: 1.27
• TPSA: 239.26 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.01
LogP ≤ 5	1.27
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-9-chloro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol?

The IUPAC name of (1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-9-chloro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol (CID 153284406) is (1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-9-chloro-3-hydroxy-12-oxo-12-sulfanyl-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 (1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-9-chloro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol?

The canonical SMILES for (1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-9-chloro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol is Nc1ncnc2c1ccn2[C@@H]1O[C@@H]2COP(O)(=S)O[C@@H]3[C@H](O)[C@@H](COP(=O)(S)O[C@H]2[C@H]1Cl)O[C@H]3n1cnc2c(N)ncnc21.

What is the InChIKey of (1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-9-chloro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol?

The InChIKey is ZBTBBMJYMLHDLG-VIUSVGBCSA-N. The full InChI is InChI=1S/C21H24ClN9O9P2S2/c22-11-14-10(38-20(11)30-2-1-8-16(23)25-5-27-18(8)30)4-36-42(34,44)40-15-13(32)9(3-35-41(33,43)39-14)37-21(15)31-7-29-12-17(24)26-6-28-19(12)31/h1-2,5-7,9-11,13-15,20-21,32H,3-4H2,(H,33,43)(H,34,44)(H2,23,25,27)(H2,24,26,28)/t9-,10-,11-,13-,14-,15-,20-,21-,41?,42?/m1/s1.

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

(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-9-chloro-3-hydroxy-12-oxo-12-sulfanyl-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 708.01 g/mol, XLogP of 1.27, 2 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-9-chloro-3-hydroxy-12-oxo-12-sulfanyl-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 153284406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).