S-[2-[(benzylamino)-[[(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 4-(ethoxycarbonylamino)-2,2-dimethylbutanethioate

C28H40ClN4O10PS — CID 118966243

IUPACS-[2-[(benzylamino)-[[(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 4-(ethoxycarbonylamino)-2,2-dimethylbutanethioate
SMILESCCOC(=O)NCCC(C)(C)C(=O)SCCO[P@](=O)(NCc1ccccc1)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(Cl)[C@@H]1O
InChIInChI=1S/C28H40ClN4O10PS/c1-5-40-26(38)30-13-12-27(2,3)24(36)45-16-15-41-44(39,31-17-19-9-7-6-8-10-19)42-18-20-22(35)28(4,29)23(43-20)33-14-11-21(34)32-25(33)37/h6-11,14,20,22-23,35H,5,12-13,15-18H2,1-4H3,(H,30,38)(H,31,39)(H,32,34,37)/t20-,22-,23-,28-,44-/m1/s1
InChIKeyRYFZOMDEBKSQQC-DFCIZFTASA-N
MW691.14 g/mol
LogP3.15
Rot. Bonds16

About S-[2-[(benzylamino)-[[(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 4-(ethoxycarbonylamino)-2,2-dimethylbutanethioate

S-[2-[(benzylamino)-[[(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 4-(ethoxycarbonylamino)-2,2-dimethylbutanethioate (PubChem CID 118966243) has the molecular formula C28H40ClN4O10PS and a molecular weight of 691.14 g/mol. Its IUPAC name is S-[2-[(benzylamino)-[[(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 4-(ethoxycarbonylamino)-2,2-dimethylbutanethioate.

Molecular Properties

Compound NameS-[2-[(benzylamino)-[[(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 4-(ethoxycarbonylamino)-2,2-dimethylbutanethioate
PubChem CID118966243
Molecular FormulaC28H40ClN4O10PS
Molecular Weight691.14 g/mol
Exact Mass690.19
IUPAC NameS-[2-[(benzylamino)-[[(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 4-(ethoxycarbonylamino)-2,2-dimethylbutanethioate
SMILESCCOC(=O)NCCC(C)(C)C(=O)SCCO[P@](=O)(NCc1ccccc1)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(Cl)[C@@H]1O
InChIInChI=1S/C28H40ClN4O10PS/c1-5-40-26(38)30-13-12-27(2,3)24(36)45-16-15-41-44(39,31-17-19-9-7-6-8-10-19)42-18-20-22(35)28(4,29)23(43-20)33-14-11-21(34)32-25(33)37/h6-11,14,20,22-23,35H,5,12-13,15-18H2,1-4H3,(H,30,38)(H,31,39)(H,32,34,37)/t20-,22-,23-,28-,44-/m1/s1
InChIKeyRYFZOMDEBKSQQC-DFCIZFTASA-N
XLogP3.15
TPSA187.28 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.14
LogP ≤ 53.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze S-[2-[(benzylamino)-[[(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 4-(ethoxycarbonylamino)-2,2-dimethylbutanethioate with MolForge

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Related Compounds

S-[2-[(benzylamino)-[[(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 2-[(3R)-3-amino-4-methyl-2-oxopentoxy]-2-methylpropanethioate
CID 123279963
S-[2-[(benzylamino)-[[(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 2-[(3S)-3-amino-4-methyl-2-oxopentoxy]-2-methylpropanethioate
CID 123447410
S-[2-[[(2S,4aR,6R,7R,7aR)-7-chloro-6-(2,4-dioxopyrimidin-1-yl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]ethyl] 3-hydroxy-2,2-dimethylpropanethioate;S-[2-[[(2R,4aR,6R,7R,7aR)-7-chloro-6-(2,4-dioxopyrimidin-1-yl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]ethyl] 3-hydroxy-2,2-dimethylpropanethioate;S-[2-[(benzylamino)-[[(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 4-(methoxycarbonylamino)-2,2-dimethylbutanethioate;S-[2-[(benzylamino)-[[(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 4-(methoxycarbonylamino)-2,2-dimethylbutanethioate
CID 159664807
S-[2-[(benzylamino)-[[(2R,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 4-(methoxycarbonylamino)-2,2-dimethylbutanethioate
CID 163660391
S-[2-[(benzylamino)-[[(2R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-3-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate
CID 89148838
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-[(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-[[(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 2,2-dimethyl-3-trityloxypropanethioate
CID 140538819
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,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
S-[2-[[(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 2,2-dimethylbutanethioate;[(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methoxy-[2-(2,2-dimethylbutanoylsulfanyl)ethoxy]-oxophosphanium;1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione;S-[2-[(benzylamino)-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate;1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione;2-(2,2-dimethylbutanoylsulfanyl)ethoxy-methyl-oxophosphanium;methane
CID 162130470

Frequently Asked Questions

What is the IUPAC name of S-[2-[(benzylamino)-[[(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 4-(ethoxycarbonylamino)-2,2-dimethylbutanethioate?
The IUPAC name of S-[2-[(benzylamino)-[[(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 4-(ethoxycarbonylamino)-2,2-dimethylbutanethioate (CID 118966243) is S-[2-[(benzylamino)-[[(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 4-(ethoxycarbonylamino)-2,2-dimethylbutanethioate.
What is the SMILES notation for S-[2-[(benzylamino)-[[(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 4-(ethoxycarbonylamino)-2,2-dimethylbutanethioate?
The canonical SMILES for S-[2-[(benzylamino)-[[(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 4-(ethoxycarbonylamino)-2,2-dimethylbutanethioate is CCOC(=O)NCCC(C)(C)C(=O)SCCO[P@](=O)(NCc1ccccc1)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(Cl)[C@@H]1O.
What is the InChIKey of S-[2-[(benzylamino)-[[(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 4-(ethoxycarbonylamino)-2,2-dimethylbutanethioate?
The InChIKey is RYFZOMDEBKSQQC-DFCIZFTASA-N. The full InChI is InChI=1S/C28H40ClN4O10PS/c1-5-40-26(38)30-13-12-27(2,3)24(36)45-16-15-41-44(39,31-17-19-9-7-6-8-10-19)42-18-20-22(35)28(4,29)23(43-20)33-14-11-21(34)32-25(33)37/h6-11,14,20,22-23,35H,5,12-13,15-18H2,1-4H3,(H,30,38)(H,31,39)(H,32,34,37)/t20-,22-,23-,28-,44-/m1/s1.
What are the key properties of S-[2-[(benzylamino)-[[(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 4-(ethoxycarbonylamino)-2,2-dimethylbutanethioate?
S-[2-[(benzylamino)-[[(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 4-(ethoxycarbonylamino)-2,2-dimethylbutanethioate has a molecular weight of 691.14 g/mol, XLogP of 3.15, 16 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[(benzylamino)-[[(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 4-(ethoxycarbonylamino)-2,2-dimethylbutanethioate is sourced from PubChem (CID 118966243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).