S-[2-[[(2R,3S,5R)-5-(5-amino-7-oxo-6H-imidazo[4,5-b]pyridin-3-yl)-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 2,2-dimethylbutanethioate

C28H35FN5O7PS — CID 58519586

IUPACS-[2-[[(2R,3S,5R)-5-(5-amino-7-oxo-6H-imidazo[4,5-b]pyridin-3-yl)-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 2,2-dimethylbutanethioate
SMILESC#CC1(F)[C@@H](O)[C@@H](COP(=O)(NCc2ccccc2)OCCSC(=O)C(C)(C)CC)O[C@H]1n1cnc2c1N=C(N)CC2=O
InChIInChI=1S/C28H35FN5O7PS/c1-5-27(3,4)26(37)43-13-12-39-42(38,32-15-18-10-8-7-9-11-18)40-16-20-23(36)28(29,6-2)25(41-20)34-17-31-22-19(35)14-21(30)33-24(22)34/h2,7-11,17,20,23,25,36H,5,12-16H2,1,3-4H3,(H2,30,33)(H,32,38)/t20-,23+,25-,28?,42?/m1/s1
InChIKeyLLGSTQPQDVUXEM-SXGCBNIBSA-N
MW635.66 g/mol
LogP3.69
Rot. Bonds13

About S-[2-[[(2R,3S,5R)-5-(5-amino-7-oxo-6H-imidazo[4,5-b]pyridin-3-yl)-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 2,2-dimethylbutanethioate

S-[2-[[(2R,3S,5R)-5-(5-amino-7-oxo-6H-imidazo[4,5-b]pyridin-3-yl)-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 2,2-dimethylbutanethioate (PubChem CID 58519586) has the molecular formula C28H35FN5O7PS and a molecular weight of 635.66 g/mol. Its IUPAC name is S-[2-[[(2R,3S,5R)-5-(5-amino-7-oxo-6H-imidazo[4,5-b]pyridin-3-yl)-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 2,2-dimethylbutanethioate.

Molecular Properties

Compound NameS-[2-[[(2R,3S,5R)-5-(5-amino-7-oxo-6H-imidazo[4,5-b]pyridin-3-yl)-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 2,2-dimethylbutanethioate
PubChem CID58519586
Molecular FormulaC28H35FN5O7PS
Molecular Weight635.66 g/mol
Exact Mass635.20
IUPAC NameS-[2-[[(2R,3S,5R)-5-(5-amino-7-oxo-6H-imidazo[4,5-b]pyridin-3-yl)-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 2,2-dimethylbutanethioate
SMILESC#CC1(F)[C@@H](O)[C@@H](COP(=O)(NCc2ccccc2)OCCSC(=O)C(C)(C)CC)O[C@H]1n1cnc2c1N=C(N)CC2=O
InChIInChI=1S/C28H35FN5O7PS/c1-5-27(3,4)26(37)43-13-12-39-42(38,32-15-18-10-8-7-9-11-18)40-16-20-23(36)28(29,6-2)25(41-20)34-17-31-22-19(35)14-21(30)33-24(22)34/h2,7-11,17,20,23,25,36H,5,12-16H2,1,3-4H3,(H2,30,33)(H,32,38)/t20-,23+,25-,28?,42?/m1/s1
InChIKeyLLGSTQPQDVUXEM-SXGCBNIBSA-N
XLogP3.69
TPSA167.36 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.66
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze S-[2-[[(2R,3S,5R)-5-(5-amino-7-oxo-6H-imidazo[4,5-b]pyridin-3-yl)-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 2,2-dimethylbutanethioate with MolForge

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Related Compounds

S-[2-[2-[(5-amino-7-oxo-6H-imidazo[4,5-b]pyridin-3-yl)methoxy]ethoxy-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate
CID 58519475
S-[2-[[(2S,3S,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 2,2-dimethylbutanethioate
CID 88938342
S-[2-[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate
CID 88943417
5-amino-3-[(2R,4S,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6H-imidazo[4,5-b]pyridin-7-one
CID 58519439
[3-[2-[[(3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethylsulfanyl]-2,2-dimethyl-3-oxopropyl] butanoate
CID 90085197
[3-[2-[[(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethylsulfanyl]-2,2-dimethyl-3-oxopropyl] butanoate
CID 73437933
S-[2-[[5-(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate
CID 59844490
S-[2-[(benzylamino)-[[(2R,4S)-3,4-dihydroxy-4-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyethyl] 2,2-dimethylbutanethioate
CID 173466587
S-[2-[[(2R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate
CID 173466591
S-[2-[[(3R,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate
CID 88884526
S-[2-[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate
CID 136980548
[3-[2-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethylsulfanyl]-2,2-dimethyl-3-oxopropyl] butanoate
CID 137042886

Frequently Asked Questions

What is the IUPAC name of S-[2-[[(2R,3S,5R)-5-(5-amino-7-oxo-6H-imidazo[4,5-b]pyridin-3-yl)-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 2,2-dimethylbutanethioate?
The IUPAC name of S-[2-[[(2R,3S,5R)-5-(5-amino-7-oxo-6H-imidazo[4,5-b]pyridin-3-yl)-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 2,2-dimethylbutanethioate (CID 58519586) is S-[2-[[(2R,3S,5R)-5-(5-amino-7-oxo-6H-imidazo[4,5-b]pyridin-3-yl)-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 2,2-dimethylbutanethioate.
What is the SMILES notation for S-[2-[[(2R,3S,5R)-5-(5-amino-7-oxo-6H-imidazo[4,5-b]pyridin-3-yl)-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 2,2-dimethylbutanethioate?
The canonical SMILES for S-[2-[[(2R,3S,5R)-5-(5-amino-7-oxo-6H-imidazo[4,5-b]pyridin-3-yl)-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 2,2-dimethylbutanethioate is C#CC1(F)[C@@H](O)[C@@H](COP(=O)(NCc2ccccc2)OCCSC(=O)C(C)(C)CC)O[C@H]1n1cnc2c1N=C(N)CC2=O.
What is the InChIKey of S-[2-[[(2R,3S,5R)-5-(5-amino-7-oxo-6H-imidazo[4,5-b]pyridin-3-yl)-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 2,2-dimethylbutanethioate?
The InChIKey is LLGSTQPQDVUXEM-SXGCBNIBSA-N. The full InChI is InChI=1S/C28H35FN5O7PS/c1-5-27(3,4)26(37)43-13-12-39-42(38,32-15-18-10-8-7-9-11-18)40-16-20-23(36)28(29,6-2)25(41-20)34-17-31-22-19(35)14-21(30)33-24(22)34/h2,7-11,17,20,23,25,36H,5,12-16H2,1,3-4H3,(H2,30,33)(H,32,38)/t20-,23+,25-,28?,42?/m1/s1.
What are the key properties of S-[2-[[(2R,3S,5R)-5-(5-amino-7-oxo-6H-imidazo[4,5-b]pyridin-3-yl)-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 2,2-dimethylbutanethioate?
S-[2-[[(2R,3S,5R)-5-(5-amino-7-oxo-6H-imidazo[4,5-b]pyridin-3-yl)-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 2,2-dimethylbutanethioate has a molecular weight of 635.66 g/mol, XLogP of 3.69, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[[(2R,3S,5R)-5-(5-amino-7-oxo-6H-imidazo[4,5-b]pyridin-3-yl)-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 2,2-dimethylbutanethioate is sourced from PubChem (CID 58519586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).