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

C88H124Cl4N12O38P4S4 — CID 159664807

IUPACS-[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
SMILESCC(C)(CO)C(=O)SCCO[P@@]1(=O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@](C)(Cl)[C@@H]2O1.CC(C)(CO)C(=O)SCCO[P@]1(=O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@](C)(Cl)[C@@H]2O1.COC(=O)NCCC(C)(C)C(=O)SCCOP(=O)(NCc1ccccc1)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(Cl)[C@@H]1O.COC(=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/2C27H38ClN4O10PS.2C17H24ClN2O9PS/c2*1-26(2,11-12-29-25(37)39-4)23(35)44-15-14-40-43(38,30-16-18-8-6-5-7-9-18)41-17-19-21(34)27(3,28)22(42-19)32-13-10-20(33)31-24(32)36;2*1-16(2,9-21)14(23)31-7-6-26-30(25)27-8-10-12(29-30)17(3,18)13(28-10)20-5-4-11(22)19-15(20)24/h2*5-10,13,19,21-22,34H,11-12,14-17H2,1-4H3,(H,29,37)(H,30,38)(H,31,33,36);2*4-5,10,12-13,21H,6-9H2,1-3H3,(H,19,22,24)/t19-,21-,22-,27-,43?;19-,21-,22-,27-,43-;10-,12-,13-,17-,30+;10-,12-,13-,17-,30-/m1111/s1
InChIKeyMTGOZTUEKLHPRH-UDGBVLOSSA-N
MW2351.98 g/mol
LogP8.01
Rot. Bonds44

About 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

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 (PubChem CID 159664807) has the molecular formula C88H124Cl4N12O38P4S4 and a molecular weight of 2351.98 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameS-[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
PubChem CID159664807
Molecular FormulaC88H124Cl4N12O38P4S4
Molecular Weight2351.98 g/mol
Exact Mass2348.47
IUPAC NameS-[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
SMILESCC(C)(CO)C(=O)SCCO[P@@]1(=O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@](C)(Cl)[C@@H]2O1.CC(C)(CO)C(=O)SCCO[P@]1(=O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@](C)(Cl)[C@@H]2O1.COC(=O)NCCC(C)(C)C(=O)SCCOP(=O)(NCc1ccccc1)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(Cl)[C@@H]1O.COC(=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/2C27H38ClN4O10PS.2C17H24ClN2O9PS/c2*1-26(2,11-12-29-25(37)39-4)23(35)44-15-14-40-43(38,30-16-18-8-6-5-7-9-18)41-17-19-21(34)27(3,28)22(42-19)32-13-10-20(33)31-24(32)36;2*1-16(2,9-21)14(23)31-7-6-26-30(25)27-8-10-12(29-30)17(3,18)13(28-10)20-5-4-11(22)19-15(20)24/h2*5-10,13,19,21-22,34H,11-12,14-17H2,1-4H3,(H,29,37)(H,30,38)(H,31,33,36);2*4-5,10,12-13,21H,6-9H2,1-3H3,(H,19,22,24)/t19-,21-,22-,27-,43?;19-,21-,22-,27-,43-;10-,12-,13-,17-,30+;10-,12-,13-,17-,30-/m1111/s1
InChIKeyMTGOZTUEKLHPRH-UDGBVLOSSA-N
XLogP8.01
TPSA666.86 Ų
H-Bond Donors12
H-Bond Acceptors46
Rotatable Bonds44
Heavy Atoms150
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002351.98
LogP ≤ 58.01
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1046

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-[[(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 with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(CO)C(=O)SCCO[P@@]1(=O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@](C)(Cl)[C@@H]2O1.CC(C)(CO)C(=O)SCCO[P@]1(=O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@](C)(Cl)[C@@H]2O1.COC(=O)NCCC(C)(C)C(=O)SCCOP(=O)(NCc1ccccc1)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(Cl)[C@@H]1O.COC(=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-[[(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?
The InChIKey is MTGOZTUEKLHPRH-UDGBVLOSSA-N. The full InChI is InChI=1S/2C27H38ClN4O10PS.2C17H24ClN2O9PS/c2*1-26(2,11-12-29-25(37)39-4)23(35)44-15-14-40-43(38,30-16-18-8-6-5-7-9-18)41-17-19-21(34)27(3,28)22(42-19)32-13-10-20(33)31-24(32)36;2*1-16(2,9-21)14(23)31-7-6-26-30(25)27-8-10-12(29-30)17(3,18)13(28-10)20-5-4-11(22)19-15(20)24/h2*5-10,13,19,21-22,34H,11-12,14-17H2,1-4H3,(H,29,37)(H,30,38)(H,31,33,36);2*4-5,10,12-13,21H,6-9H2,1-3H3,(H,19,22,24)/t19-,21-,22-,27-,43?;19-,21-,22-,27-,43-;10-,12-,13-,17-,30+;10-,12-,13-,17-,30-/m1111/s1.
What are the key properties of 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?
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 has a molecular weight of 2351.98 g/mol, XLogP of 8.01, 44 rotatable bonds, 12 hydrogen bond donors, and 46 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159664807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).