S-[2-[(benzylamino)-[2-[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(7-oxo-6H-imidazo[4,5-b]pyridin-3-yl)oxolan-2-yl]ethyl]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate

C27H37N4O8PS — CID 89223080

IUPACS-[2-[(benzylamino)-[2-[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(7-oxo-6H-imidazo[4,5-b]pyridin-3-yl)oxolan-2-yl]ethyl]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate
SMILESCC(C)(CO)C(=O)SCCOP(=O)(CC[C@H]1O[C@@H](n2cnc3c2N=CCC3=O)[C@](C)(O)[C@@H]1O)NCc1ccccc1
InChIInChI=1S/C27H37N4O8PS/c1-26(2,16-32)25(35)41-14-12-38-40(37,30-15-18-7-5-4-6-8-18)13-10-20-22(34)27(3,36)24(39-20)31-17-29-21-19(33)9-11-28-23(21)31/h4-8,11,17,20,22,24,32,34,36H,9-10,12-16H2,1-3H3,(H,30,37)/t20-,22-,24-,27-,40?/m1/s1
InChIKeyKKPWILHESPGJLS-HTKCCTTPSA-N
MW608.65 g/mol
LogP2.85
Rot. Bonds13

About S-[2-[(benzylamino)-[2-[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(7-oxo-6H-imidazo[4,5-b]pyridin-3-yl)oxolan-2-yl]ethyl]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate

S-[2-[(benzylamino)-[2-[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(7-oxo-6H-imidazo[4,5-b]pyridin-3-yl)oxolan-2-yl]ethyl]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate (PubChem CID 89223080) has the molecular formula C27H37N4O8PS and a molecular weight of 608.65 g/mol. Its IUPAC name is S-[2-[(benzylamino)-[2-[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(7-oxo-6H-imidazo[4,5-b]pyridin-3-yl)oxolan-2-yl]ethyl]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate.

Molecular Properties

Compound NameS-[2-[(benzylamino)-[2-[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(7-oxo-6H-imidazo[4,5-b]pyridin-3-yl)oxolan-2-yl]ethyl]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate
PubChem CID89223080
Molecular FormulaC27H37N4O8PS
Molecular Weight608.65 g/mol
Exact Mass608.21
IUPAC NameS-[2-[(benzylamino)-[2-[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(7-oxo-6H-imidazo[4,5-b]pyridin-3-yl)oxolan-2-yl]ethyl]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate
SMILESCC(C)(CO)C(=O)SCCOP(=O)(CC[C@H]1O[C@@H](n2cnc3c2N=CCC3=O)[C@](C)(O)[C@@H]1O)NCc1ccccc1
InChIInChI=1S/C27H37N4O8PS/c1-26(2,16-32)25(35)41-14-12-38-40(37,30-15-18-7-5-4-6-8-18)13-10-20-22(34)27(3,36)24(39-20)31-17-29-21-19(33)9-11-28-23(21)31/h4-8,11,17,20,22,24,32,34,36H,9-10,12-16H2,1-3H3,(H,30,37)/t20-,22-,24-,27-,40?/m1/s1
InChIKeyKKPWILHESPGJLS-HTKCCTTPSA-N
XLogP2.85
TPSA172.57 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.65
LogP ≤ 52.85
H-Bond Donors ≤ 54
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'}

Analyze S-[2-[(benzylamino)-[2-[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(7-oxo-6H-imidazo[4,5-b]pyridin-3-yl)oxolan-2-yl]ethyl]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate with MolForge

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Related Compounds

S-[2-[(benzylamino)-[2-[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]ethyl]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate
CID 137067945
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-[[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-[[(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-[(benzylamino)-[[(2R,4S)-3,4-dihydroxy-5-(4-methoxy-2-oxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate
CID 173476051
S-[2-[[(2R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate
CID 88884541
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
[3-[2-[[(3R,4R,5R)-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] acetate
CID 136501321
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-[(benzylamino)-[[(2S,4R,5R)-4-hydroxy-4-methyl-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate
CID 143717413
S-[2-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 2,2-dimethyl-3-trityloxypropanethioate
CID 140531840
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

Frequently Asked Questions

What is the IUPAC name of S-[2-[(benzylamino)-[2-[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(7-oxo-6H-imidazo[4,5-b]pyridin-3-yl)oxolan-2-yl]ethyl]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate?
The IUPAC name of S-[2-[(benzylamino)-[2-[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(7-oxo-6H-imidazo[4,5-b]pyridin-3-yl)oxolan-2-yl]ethyl]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate (CID 89223080) is S-[2-[(benzylamino)-[2-[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(7-oxo-6H-imidazo[4,5-b]pyridin-3-yl)oxolan-2-yl]ethyl]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate.
What is the SMILES notation for S-[2-[(benzylamino)-[2-[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(7-oxo-6H-imidazo[4,5-b]pyridin-3-yl)oxolan-2-yl]ethyl]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate?
The canonical SMILES for S-[2-[(benzylamino)-[2-[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(7-oxo-6H-imidazo[4,5-b]pyridin-3-yl)oxolan-2-yl]ethyl]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate is CC(C)(CO)C(=O)SCCOP(=O)(CC[C@H]1O[C@@H](n2cnc3c2N=CCC3=O)[C@](C)(O)[C@@H]1O)NCc1ccccc1.
What is the InChIKey of S-[2-[(benzylamino)-[2-[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(7-oxo-6H-imidazo[4,5-b]pyridin-3-yl)oxolan-2-yl]ethyl]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate?
The InChIKey is KKPWILHESPGJLS-HTKCCTTPSA-N. The full InChI is InChI=1S/C27H37N4O8PS/c1-26(2,16-32)25(35)41-14-12-38-40(37,30-15-18-7-5-4-6-8-18)13-10-20-22(34)27(3,36)24(39-20)31-17-29-21-19(33)9-11-28-23(21)31/h4-8,11,17,20,22,24,32,34,36H,9-10,12-16H2,1-3H3,(H,30,37)/t20-,22-,24-,27-,40?/m1/s1.
What are the key properties of S-[2-[(benzylamino)-[2-[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(7-oxo-6H-imidazo[4,5-b]pyridin-3-yl)oxolan-2-yl]ethyl]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate?
S-[2-[(benzylamino)-[2-[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(7-oxo-6H-imidazo[4,5-b]pyridin-3-yl)oxolan-2-yl]ethyl]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate has a molecular weight of 608.65 g/mol, XLogP of 2.85, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[(benzylamino)-[2-[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(7-oxo-6H-imidazo[4,5-b]pyridin-3-yl)oxolan-2-yl]ethyl]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate is sourced from PubChem (CID 89223080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).