1-[(1S,6R,8R,9R,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-3-hydroxy-9,18-dimethyl-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]benzotriazole-4-carboxamide

C24H29N9O9P2S2 — CID 167011629

About 1-[(1S,6R,8R,9R,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-3-hydroxy-9,18-dimethyl-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]benzotriazole-4-carboxamide

1-[(1S,6R,8R,9R,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-3-hydroxy-9,18-dimethyl-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]benzotriazole-4-carboxamide (PubChem CID 167011629) has the molecular formula C24H29N9O9P2S2 and a molecular weight of 713.63 g/mol. Its IUPAC name is 1-[(1S,6R,8R,9R,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-3-hydroxy-9,18-dimethyl-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]benzotriazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[(1S,6R,8R,9R,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-3-hydroxy-9,18-dimethyl-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]benzotriazole-4-carboxamide
• PubChem CID: 167011629
• Molecular Formula: C24H29N9O9P2S2
• Molecular Weight: 713.63 g/mol
• Exact Mass: 713.10
• IUPAC Name: 1-[(1S,6R,8R,9R,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-3-hydroxy-9,18-dimethyl-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]benzotriazole-4-carboxamide
• SMILES: C[C@@H]1[C@@H]2OP(O)(=S)OC[C@H]3O[C@@H](n4nnc5c(C(N)=O)cccc54)[C@H](C)[C@@H]3OP(=O)(S)OC[C@H]2O[C@H]1n1cnc2c(N)ncnc21
• InChI: InChI=1S/C24H29N9O9P2S2/c1-10-18-14(39-23(10)32-9-29-17-20(25)27-8-28-22(17)32)6-37-44(36,46)42-19-11(2)24(40-15(19)7-38-43(35,45)41-18)33-13-5-3-4-12(21(26)34)16(13)30-31-33/h3-5,8-11,14-15,18-19,23-24H,6-7H2,1-2H3,(H2,26,34)(H,35,45)(H,36,46)(H2,25,27,28)/t10-,11-,14-,15-,18+,19+,23-,24-,43?,44?/m1/s1
• InChIKey: MKDVEGLHRXOKHA-KZVKQIBUSA-N
• XLogP: 2.09
• TPSA: 236.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.63
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

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 1-[(1S,6R,8R,9R,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-3-hydroxy-9,18-dimethyl-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]benzotriazole-4-carboxamide?

The IUPAC name of 1-[(1S,6R,8R,9R,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-3-hydroxy-9,18-dimethyl-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]benzotriazole-4-carboxamide (CID 167011629) is 1-[(1S,6R,8R,9R,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-3-hydroxy-9,18-dimethyl-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]benzotriazole-4-carboxamide.

What is the SMILES notation for 1-[(1S,6R,8R,9R,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-3-hydroxy-9,18-dimethyl-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]benzotriazole-4-carboxamide?

The canonical SMILES for 1-[(1S,6R,8R,9R,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-3-hydroxy-9,18-dimethyl-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]benzotriazole-4-carboxamide is C[C@@H]1[C@@H]2OP(O)(=S)OC[C@H]3O[C@@H](n4nnc5c(C(N)=O)cccc54)[C@H](C)[C@@H]3OP(=O)(S)OC[C@H]2O[C@H]1n1cnc2c(N)ncnc21.

What is the InChIKey of 1-[(1S,6R,8R,9R,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-3-hydroxy-9,18-dimethyl-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]benzotriazole-4-carboxamide?

The InChIKey is MKDVEGLHRXOKHA-KZVKQIBUSA-N. The full InChI is InChI=1S/C24H29N9O9P2S2/c1-10-18-14(39-23(10)32-9-29-17-20(25)27-8-28-22(17)32)6-37-44(36,46)42-19-11(2)24(40-15(19)7-38-43(35,45)41-18)33-13-5-3-4-12(21(26)34)16(13)30-31-33/h3-5,8-11,14-15,18-19,23-24H,6-7H2,1-2H3,(H2,26,34)(H,35,45)(H,36,46)(H2,25,27,28)/t10-,11-,14-,15-,18+,19+,23-,24-,43?,44?/m1/s1.

What are the key properties of 1-[(1S,6R,8R,9R,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-3-hydroxy-9,18-dimethyl-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]benzotriazole-4-carboxamide?

1-[(1S,6R,8R,9R,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-3-hydroxy-9,18-dimethyl-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]benzotriazole-4-carboxamide has a molecular weight of 713.63 g/mol, XLogP of 2.09, 3 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S,6R,8R,9R,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-3-hydroxy-9,18-dimethyl-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]benzotriazole-4-carboxamide is sourced from PubChem (CID 167011629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).