(1S,2R,5S,7R,8R,9R,11R,13R,14R)-15-[4-[4-(4-aminopyrimidin-2-yl)triazol-1-yl]but-2-ynyl]-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone;methyl thiohypofluorite

C42H62F2N8O10S — CID 159877113

IUPAC(1S,2R,5S,7R,8R,9R,11R,13R,14R)-15-[4-[4-(4-aminopyrimidin-2-yl)triazol-1-yl]but-2-ynyl]-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone;methyl thiohypofluorite
SMILESCC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2OC(C)CC(N(C)C)C2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CC#CCn3cc(-c4nccc(N)n4)nn3)C(=O)O[C@]12C.CSF
InChIInChI=1S/C41H59FN8O10.CH3FS/c1-12-28-41(8)32(50(38(55)60-41)18-14-13-17-49-21-26(46-47-49)35-44-16-15-29(43)45-35)24(4)30(51)22(2)20-39(6,56-11)34(25(5)33(53)40(7,42)37(54)58-28)59-36-31(52)27(48(9)10)19-23(3)57-36;1-3-2/h15-16,21-25,27-28,31-32,34,36,52H,12,17-20H2,1-11H3,(H2,43,44,45);1H3/t22-,23?,24+,25+,27?,28-,31?,32-,34-,36+,39-,40+,41-;/m1./s1
InChIKeyNTAVTWOKDOIZFN-YJZFIOHWSA-N
MW909.07 g/mol
LogP3.85
Rot. Bonds8

About (1S,2R,5S,7R,8R,9R,11R,13R,14R)-15-[4-[4-(4-aminopyrimidin-2-yl)triazol-1-yl]but-2-ynyl]-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone;methyl thiohypofluorite

(1S,2R,5S,7R,8R,9R,11R,13R,14R)-15-[4-[4-(4-aminopyrimidin-2-yl)triazol-1-yl]but-2-ynyl]-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone;methyl thiohypofluorite (PubChem CID 159877113) has the molecular formula C42H62F2N8O10S and a molecular weight of 909.07 g/mol. Its IUPAC name is (1S,2R,5S,7R,8R,9R,11R,13R,14R)-15-[4-[4-(4-aminopyrimidin-2-yl)triazol-1-yl]but-2-ynyl]-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone;methyl thiohypofluorite.

Molecular Properties

Compound Name(1S,2R,5S,7R,8R,9R,11R,13R,14R)-15-[4-[4-(4-aminopyrimidin-2-yl)triazol-1-yl]but-2-ynyl]-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone;methyl thiohypofluorite
PubChem CID159877113
Molecular FormulaC42H62F2N8O10S
Molecular Weight909.07 g/mol
Exact Mass908.43
IUPAC Name(1S,2R,5S,7R,8R,9R,11R,13R,14R)-15-[4-[4-(4-aminopyrimidin-2-yl)triazol-1-yl]but-2-ynyl]-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone;methyl thiohypofluorite
SMILESCC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2OC(C)CC(N(C)C)C2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CC#CCn3cc(-c4nccc(N)n4)nn3)C(=O)O[C@]12C.CSF
InChIInChI=1S/C41H59FN8O10.CH3FS/c1-12-28-41(8)32(50(38(55)60-41)18-14-13-17-49-21-26(46-47-49)35-44-16-15-29(43)45-35)24(4)30(51)22(2)20-39(6,56-11)34(25(5)33(53)40(7,42)37(54)58-28)59-36-31(52)27(48(9)10)19-23(3)57-36;1-3-2/h15-16,21-25,27-28,31-32,34,36,52H,12,17-20H2,1-11H3,(H2,43,44,45);1H3/t22-,23?,24+,25+,27?,28-,31?,32-,34-,36+,39-,40+,41-;/m1./s1
InChIKeyNTAVTWOKDOIZFN-YJZFIOHWSA-N
XLogP3.85
TPSA223.65 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500909.07
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (1S,2R,5S,7R,8R,9R,11R,13R,14R)-15-[4-[4-(4-aminopyrimidin-2-yl)triazol-1-yl]but-2-ynyl]-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone;methyl thiohypofluorite with MolForge

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Related Compounds

(1S,2R,5S,7R,8R,9R,11R,13R,14R)-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(4-pyrazin-2-yltriazol-1-yl)but-2-ynyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 165378083
(1S,2R,5S,7R,8R,9R,11R,13R,14R)-15-[4-[4-(6-amino-2-pyridinyl)triazol-1-yl]but-2-ynyl]-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone;(1S,2R,5R,7R,8R,9R,11R,13R,14R)-15-[4-[4-(6-amino-2-pyridinyl)triazol-1-yl]but-2-ynyl]-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone;(1S,2R,5S,7R,8R,9R,11R,13R,14R)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-15-[4-[4-(4-fluoro-2-pyridinyl)triazol-1-yl]but-2-ynyl]-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 159201140
(1S,2R,5S,7R,8R,9R,11R,13R,14R)-15-[4-[4-(2-amino-1,3-thiazol-5-yl)triazol-1-yl]butyl]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 155520724
(1S,2R,5S,7R,8R,9R,11R,13R,14R)-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[(E)-4-(4-pyridin-2-yltriazol-1-yl)but-2-enyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 165378057
(1S,2R,5S,7R,8R,9R,11R,13R,14R)-15-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 162419554
(1S,2R,5S,7R,8R,9R,11R,13R,14R)-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[(E)-4-[4-(1,3-thiazol-2-yl)triazol-1-yl]but-2-enyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 165378062
(1S,2R,5S,7R,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-15-[4-[4-[3-(dimethylamino)phenyl]triazol-1-yl]butyl]-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 155530166
(1S,2R,5S,7R,8R,9R,11R,14R,15R)-16-[4-[4-(2-amino-1,3-thiazol-5-yl)triazol-1-yl]butyl]-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;methyl thiohypofluorite
CID 159948252
(1S,2R,7S,8R,9R,11R,14R,15R)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13,14-heptamethyl-16-[4-[4-(1,3-thiazol-2-yl)triazol-1-yl]butyl]-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;methyl thiohypofluorite
CID 158696619
(1S,2R,5S,7R,8R,9R,11R,13R,14R)-8-[(2S)-4-amino-3-hydroxy-6-methyloxan-2-yl]oxy-15-[(Z)-4-[4-(3-aminophenyl)triazol-1-yl]but-2-enyl]-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 121279226
(1S,2R,5R,7R,8R,9R,11R,13R,14R)-15-[(E)-4-[4-(2-amino-1,3-thiazol-5-yl)triazol-1-yl]but-2-enyl]-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 165378065
(1S,2R,7R,8R,9R,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13,14-heptamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione
CID 140703155

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S,7R,8R,9R,11R,13R,14R)-15-[4-[4-(4-aminopyrimidin-2-yl)triazol-1-yl]but-2-ynyl]-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone;methyl thiohypofluorite?
The IUPAC name of (1S,2R,5S,7R,8R,9R,11R,13R,14R)-15-[4-[4-(4-aminopyrimidin-2-yl)triazol-1-yl]but-2-ynyl]-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone;methyl thiohypofluorite (CID 159877113) is (1S,2R,5S,7R,8R,9R,11R,13R,14R)-15-[4-[4-(4-aminopyrimidin-2-yl)triazol-1-yl]but-2-ynyl]-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone;methyl thiohypofluorite.
What is the SMILES notation for (1S,2R,5S,7R,8R,9R,11R,13R,14R)-15-[4-[4-(4-aminopyrimidin-2-yl)triazol-1-yl]but-2-ynyl]-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone;methyl thiohypofluorite?
The canonical SMILES for (1S,2R,5S,7R,8R,9R,11R,13R,14R)-15-[4-[4-(4-aminopyrimidin-2-yl)triazol-1-yl]but-2-ynyl]-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone;methyl thiohypofluorite is CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2OC(C)CC(N(C)C)C2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CC#CCn3cc(-c4nccc(N)n4)nn3)C(=O)O[C@]12C.CSF.
What is the InChIKey of (1S,2R,5S,7R,8R,9R,11R,13R,14R)-15-[4-[4-(4-aminopyrimidin-2-yl)triazol-1-yl]but-2-ynyl]-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone;methyl thiohypofluorite?
The InChIKey is NTAVTWOKDOIZFN-YJZFIOHWSA-N. The full InChI is InChI=1S/C41H59FN8O10.CH3FS/c1-12-28-41(8)32(50(38(55)60-41)18-14-13-17-49-21-26(46-47-49)35-44-16-15-29(43)45-35)24(4)30(51)22(2)20-39(6,56-11)34(25(5)33(53)40(7,42)37(54)58-28)59-36-31(52)27(48(9)10)19-23(3)57-36;1-3-2/h15-16,21-25,27-28,31-32,34,36,52H,12,17-20H2,1-11H3,(H2,43,44,45);1H3/t22-,23?,24+,25+,27?,28-,31?,32-,34-,36+,39-,40+,41-;/m1./s1.
What are the key properties of (1S,2R,5S,7R,8R,9R,11R,13R,14R)-15-[4-[4-(4-aminopyrimidin-2-yl)triazol-1-yl]but-2-ynyl]-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone;methyl thiohypofluorite?
(1S,2R,5S,7R,8R,9R,11R,13R,14R)-15-[4-[4-(4-aminopyrimidin-2-yl)triazol-1-yl]but-2-ynyl]-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone;methyl thiohypofluorite has a molecular weight of 909.07 g/mol, XLogP of 3.85, 8 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S,7R,8R,9R,11R,13R,14R)-15-[4-[4-(4-aminopyrimidin-2-yl)triazol-1-yl]but-2-ynyl]-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone;methyl thiohypofluorite is sourced from PubChem (CID 159877113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).