S-[2-[(benzylamino)-[[(2S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate

C24H34N3O9PS — CID 90399200

IUPACS-[2-[(benzylamino)-[[(2S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate
SMILESCc1cn([C@H]2CC(O)[C@H](COP(=O)(NCc3ccccc3)OCCSC(=O)C(C)(C)CO)O2)c(=O)[nH]c1=O
InChIInChI=1S/C24H34N3O9PS/c1-16-13-27(23(32)26-21(16)30)20-11-18(29)19(36-20)14-35-37(33,25-12-17-7-5-4-6-8-17)34-9-10-38-22(31)24(2,3)15-28/h4-8,13,18-20,28-29H,9-12,14-15H2,1-3H3,(H,25,33)(H,26,30,32)/t18?,19-,20+,37?/m0/s1
InChIKeyGLHPUAZCZYHMKR-XSELXVQYSA-N
MW571.59 g/mol
LogP1.70
Rot. Bonds13

About S-[2-[(benzylamino)-[[(2S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate

S-[2-[(benzylamino)-[[(2S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate (PubChem CID 90399200) has the molecular formula C24H34N3O9PS and a molecular weight of 571.59 g/mol. Its IUPAC name is S-[2-[(benzylamino)-[[(2S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate.

Molecular Properties

Compound NameS-[2-[(benzylamino)-[[(2S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate
PubChem CID90399200
Molecular FormulaC24H34N3O9PS
Molecular Weight571.59 g/mol
Exact Mass571.18
IUPAC NameS-[2-[(benzylamino)-[[(2S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate
SMILESCc1cn([C@H]2CC(O)[C@H](COP(=O)(NCc3ccccc3)OCCSC(=O)C(C)(C)CO)O2)c(=O)[nH]c1=O
InChIInChI=1S/C24H34N3O9PS/c1-16-13-27(23(32)26-21(16)30)20-11-18(29)19(36-20)14-35-37(33,25-12-17-7-5-4-6-8-17)34-9-10-38-22(31)24(2,3)15-28/h4-8,13,18-20,28-29H,9-12,14-15H2,1-3H3,(H,25,33)(H,26,30,32)/t18?,19-,20+,37?/m0/s1
InChIKeyGLHPUAZCZYHMKR-XSELXVQYSA-N
XLogP1.70
TPSA169.18 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.59
LogP ≤ 51.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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)-[[(2S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate with MolForge

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Related Compounds

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-[[(2S,3S,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 2,2-dimethylbutanethioate
CID 88938342
methyl 2-[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]acetate
CID 10951875
2,2-dimethylpropane-1,3-diol;[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 67605340
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-[[5-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-3-hydroxyoxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate
CID 123535428
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
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
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
[(2R,3R,5R)-3-hydroxy-5-(5-(113C)methyl-2,4-dioxo(2,4,5,6-13C4)pyrimidin-1-yl)(2,3,4,5-13C4)oxolan-2-yl](113C)methyl dihydrogen phosphate
CID 169494068
[(2R,3R,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 20711568

Frequently Asked Questions

What is the IUPAC name of S-[2-[(benzylamino)-[[(2S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate?
The IUPAC name of S-[2-[(benzylamino)-[[(2S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate (CID 90399200) is S-[2-[(benzylamino)-[[(2S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate.
What is the SMILES notation for S-[2-[(benzylamino)-[[(2S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate?
The canonical SMILES for S-[2-[(benzylamino)-[[(2S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate is Cc1cn([C@H]2CC(O)[C@H](COP(=O)(NCc3ccccc3)OCCSC(=O)C(C)(C)CO)O2)c(=O)[nH]c1=O.
What is the InChIKey of S-[2-[(benzylamino)-[[(2S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate?
The InChIKey is GLHPUAZCZYHMKR-XSELXVQYSA-N. The full InChI is InChI=1S/C24H34N3O9PS/c1-16-13-27(23(32)26-21(16)30)20-11-18(29)19(36-20)14-35-37(33,25-12-17-7-5-4-6-8-17)34-9-10-38-22(31)24(2,3)15-28/h4-8,13,18-20,28-29H,9-12,14-15H2,1-3H3,(H,25,33)(H,26,30,32)/t18?,19-,20+,37?/m0/s1.
What are the key properties of S-[2-[(benzylamino)-[[(2S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate?
S-[2-[(benzylamino)-[[(2S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate has a molecular weight of 571.59 g/mol, XLogP of 1.70, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[(benzylamino)-[[(2S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate is sourced from PubChem (CID 90399200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).