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

C23H26FN9O8P2S2 — CID 137452990

IUPAC1-[(1R,6S,8R,9R,15R,17R,18R)-17-(6-aminopurin-9-yl)-18-fluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,9]octadecan-8-yl]benzotriazole-4-carboxamide
SMILESNC(=O)c1cccc2c1nnn2[C@@H]1C[C@@H]2COP(O)(=S)O[C@H]3[C@@H](F)[C@H](n4cnc5c(N)ncnc54)O[C@@H]3COP(=O)(S)OC[C@H]21
InChIInChI=1S/C23H26FN9O8P2S2/c24-16-19-15(40-23(16)32-9-29-18-20(25)27-8-28-22(18)32)7-39-42(35,44)38-6-12-10(5-37-43(36,45)41-19)4-14(12)33-13-3-1-2-11(21(26)34)17(13)30-31-33/h1-3,8-10,12,14-16,19,23H,4-7H2,(H2,26,34)(H,35,44)(H,36,45)(H2,25,27,28)/t10-,12-,14-,15-,16-,19-,23-,42?,43?/m1/s1
InChIKeyPDDCOCFGKFOUIQ-GUWOGLLQSA-N
MW701.60 g/mol
LogP2.07
Rot. Bonds3

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

1-[(1R,6S,8R,9R,15R,17R,18R)-17-(6-aminopurin-9-yl)-18-fluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,9]octadecan-8-yl]benzotriazole-4-carboxamide (PubChem CID 137452990) has the molecular formula C23H26FN9O8P2S2 and a molecular weight of 701.60 g/mol. Its IUPAC name is 1-[(1R,6S,8R,9R,15R,17R,18R)-17-(6-aminopurin-9-yl)-18-fluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,9]octadecan-8-yl]benzotriazole-4-carboxamide.

Molecular Properties

Compound Name1-[(1R,6S,8R,9R,15R,17R,18R)-17-(6-aminopurin-9-yl)-18-fluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,9]octadecan-8-yl]benzotriazole-4-carboxamide
PubChem CID137452990
Molecular FormulaC23H26FN9O8P2S2
Molecular Weight701.60 g/mol
Exact Mass701.08
IUPAC Name1-[(1R,6S,8R,9R,15R,17R,18R)-17-(6-aminopurin-9-yl)-18-fluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,9]octadecan-8-yl]benzotriazole-4-carboxamide
SMILESNC(=O)c1cccc2c1nnn2[C@@H]1C[C@@H]2COP(O)(=S)O[C@H]3[C@@H](F)[C@H](n4cnc5c(N)ncnc54)O[C@@H]3COP(=O)(S)OC[C@H]21
InChIInChI=1S/C23H26FN9O8P2S2/c24-16-19-15(40-23(16)32-9-29-18-20(25)27-8-28-22(18)32)7-39-42(35,44)38-6-12-10(5-37-43(36,45)41-19)4-14(12)33-13-3-1-2-11(21(26)34)17(13)30-31-33/h1-3,8-10,12,14-16,19,23H,4-7H2,(H2,26,34)(H,35,44)(H,36,45)(H2,25,27,28)/t10-,12-,14-,15-,16-,19-,23-,42?,43?/m1/s1
InChIKeyPDDCOCFGKFOUIQ-GUWOGLLQSA-N
XLogP2.07
TPSA226.87 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.60
LogP ≤ 52.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 1-[(1R,6S,8R,9R,15R,17R,18R)-17-(6-aminopurin-9-yl)-18-fluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,9]octadecan-8-yl]benzotriazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,6S,8R,9R,15R,17R,18R)-17-(6-aminopurin-9-yl)-18-fluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,9]octadecan-8-yl]benzotriazole-4-carboxamide?
The IUPAC name of 1-[(1R,6S,8R,9R,15R,17R,18R)-17-(6-aminopurin-9-yl)-18-fluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,9]octadecan-8-yl]benzotriazole-4-carboxamide (CID 137452990) is 1-[(1R,6S,8R,9R,15R,17R,18R)-17-(6-aminopurin-9-yl)-18-fluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,9]octadecan-8-yl]benzotriazole-4-carboxamide.
What is the SMILES notation for 1-[(1R,6S,8R,9R,15R,17R,18R)-17-(6-aminopurin-9-yl)-18-fluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,9]octadecan-8-yl]benzotriazole-4-carboxamide?
The canonical SMILES for 1-[(1R,6S,8R,9R,15R,17R,18R)-17-(6-aminopurin-9-yl)-18-fluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,9]octadecan-8-yl]benzotriazole-4-carboxamide is NC(=O)c1cccc2c1nnn2[C@@H]1C[C@@H]2COP(O)(=S)O[C@H]3[C@@H](F)[C@H](n4cnc5c(N)ncnc54)O[C@@H]3COP(=O)(S)OC[C@H]21.
What is the InChIKey of 1-[(1R,6S,8R,9R,15R,17R,18R)-17-(6-aminopurin-9-yl)-18-fluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,9]octadecan-8-yl]benzotriazole-4-carboxamide?
The InChIKey is PDDCOCFGKFOUIQ-GUWOGLLQSA-N. The full InChI is InChI=1S/C23H26FN9O8P2S2/c24-16-19-15(40-23(16)32-9-29-18-20(25)27-8-28-22(18)32)7-39-42(35,44)38-6-12-10(5-37-43(36,45)41-19)4-14(12)33-13-3-1-2-11(21(26)34)17(13)30-31-33/h1-3,8-10,12,14-16,19,23H,4-7H2,(H2,26,34)(H,35,44)(H,36,45)(H2,25,27,28)/t10-,12-,14-,15-,16-,19-,23-,42?,43?/m1/s1.
What are the key properties of 1-[(1R,6S,8R,9R,15R,17R,18R)-17-(6-aminopurin-9-yl)-18-fluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,9]octadecan-8-yl]benzotriazole-4-carboxamide?
1-[(1R,6S,8R,9R,15R,17R,18R)-17-(6-aminopurin-9-yl)-18-fluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,9]octadecan-8-yl]benzotriazole-4-carboxamide has a molecular weight of 701.60 g/mol, XLogP of 2.07, 3 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,6S,8R,9R,15R,17R,18R)-17-(6-aminopurin-9-yl)-18-fluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,9]octadecan-8-yl]benzotriazole-4-carboxamide is sourced from PubChem (CID 137452990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).