propan-2-yl (2S)-2-[[[dideuterio-[(2S,4R,5S)-3,4-dihydroxy-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[dideuterio-[(2S,4R,5S)-3,4-dihydroxy-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[dideuterio-[(2S,4R,5S)-3,4-dihydroxy-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,4R,5S)-3,4-dihydroxy-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,4R,5S)-3,4-dihydroxy-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,4R,5S)-3,4-dihydroxy-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C132H180N18O54P6S6 — CID 163550404

IUPACpropan-2-yl (2S)-2-[[[dideuterio-[(2S,4R,5S)-3,4-dihydroxy-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[dideuterio-[(2S,4R,5S)-3,4-dihydroxy-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[dideuterio-[(2S,4R,5S)-3,4-dihydroxy-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,4R,5S)-3,4-dihydroxy-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,4R,5S)-3,4-dihydroxy-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,4R,5S)-3,4-dihydroxy-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
SMILESCc1cn([C@H]2O[C@@H](COP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc3ccccc3)C(O)[C@H]2O)c(=O)[nH]c1=S.Cc1cn([C@H]2O[C@@H](CO[P@@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc3ccccc3)C(O)[C@H]2O)c(=O)[nH]c1=S.Cc1cn([C@H]2O[C@@H](CO[P@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc3ccccc3)C(O)[C@H]2O)c(=O)[nH]c1=S.[2H]C([2H])(OP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc1ccccc1)[C@@H]1O[C@H](n2cc(C)c(=S)[nH]c2=O)[C@H](O)C1O.[2H]C([2H])(O[P@@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc1ccccc1)[C@@H]1O[C@H](n2cc(C)c(=S)[nH]c2=O)[C@H](O)C1O.[2H]C([2H])(O[P@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc1ccccc1)[C@@H]1O[C@H](n2cc(C)c(=S)[nH]c2=O)[C@H](O)C1O
InChIInChI=1S/6C22H30N3O9PS/c6*1-12(2)32-21(28)14(4)24-35(30,34-15-8-6-5-7-9-15)31-11-16-17(26)18(27)20(33-16)25-10-13(3)19(36)23-22(25)29/h6*5-10,12,14,16-18,20,26-27H,11H2,1-4H3,(H,24,30)(H,23,29,36)/t2*14-,16-,17?,18+,20-,35?;2*14-,16-,17?,18+,20-,35+;2*14-,16-,17?,18+,20-,35-/m000000/s1/i11D2;;11D2;;11D2;
InChIKeyFIOSFUQQQLUOQK-APOUFTMASA-N
MW3267.25 g/mol
LogP11.80
Rot. Bonds60

About propan-2-yl (2S)-2-[[[dideuterio-[(2S,4R,5S)-3,4-dihydroxy-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[dideuterio-[(2S,4R,5S)-3,4-dihydroxy-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[dideuterio-[(2S,4R,5S)-3,4-dihydroxy-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,4R,5S)-3,4-dihydroxy-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,4R,5S)-3,4-dihydroxy-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,4R,5S)-3,4-dihydroxy-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[[dideuterio-[(2S,4R,5S)-3,4-dihydroxy-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[dideuterio-[(2S,4R,5S)-3,4-dihydroxy-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[dideuterio-[(2S,4R,5S)-3,4-dihydroxy-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,4R,5S)-3,4-dihydroxy-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,4R,5S)-3,4-dihydroxy-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,4R,5S)-3,4-dihydroxy-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 163550404) has the molecular formula C132H180N18O54P6S6 and a molecular weight of 3267.25 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[dideuterio-[(2S,4R,5S)-3,4-dihydroxy-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[dideuterio-[(2S,4R,5S)-3,4-dihydroxy-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[dideuterio-[(2S,4R,5S)-3,4-dihydroxy-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,4R,5S)-3,4-dihydroxy-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,4R,5S)-3,4-dihydroxy-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,4R,5S)-3,4-dihydroxy-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-[[[dideuterio-[(2S,4R,5S)-3,4-dihydroxy-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[dideuterio-[(2S,4R,5S)-3,4-dihydroxy-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[dideuterio-[(2S,4R,5S)-3,4-dihydroxy-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,4R,5S)-3,4-dihydroxy-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,4R,5S)-3,4-dihydroxy-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,4R,5S)-3,4-dihydroxy-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
PubChem CID163550404
Molecular FormulaC132H180N18O54P6S6
Molecular Weight3267.25 g/mol
Exact Mass3264.90
IUPAC Namepropan-2-yl (2S)-2-[[[dideuterio-[(2S,4R,5S)-3,4-dihydroxy-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[dideuterio-[(2S,4R,5S)-3,4-dihydroxy-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[dideuterio-[(2S,4R,5S)-3,4-dihydroxy-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,4R,5S)-3,4-dihydroxy-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,4R,5S)-3,4-dihydroxy-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,4R,5S)-3,4-dihydroxy-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
SMILESCc1cn([C@H]2O[C@@H](COP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc3ccccc3)C(O)[C@H]2O)c(=O)[nH]c1=S.Cc1cn([C@H]2O[C@@H](CO[P@@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc3ccccc3)C(O)[C@H]2O)c(=O)[nH]c1=S.Cc1cn([C@H]2O[C@@H](CO[P@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc3ccccc3)C(O)[C@H]2O)c(=O)[nH]c1=S.[2H]C([2H])(OP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc1ccccc1)[C@@H]1O[C@H](n2cc(C)c(=S)[nH]c2=O)[C@H](O)C1O.[2H]C([2H])(O[P@@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc1ccccc1)[C@@H]1O[C@H](n2cc(C)c(=S)[nH]c2=O)[C@H](O)C1O.[2H]C([2H])(O[P@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc1ccccc1)[C@@H]1O[C@H](n2cc(C)c(=S)[nH]c2=O)[C@H](O)C1O
InChIInChI=1S/6C22H30N3O9PS/c6*1-12(2)32-21(28)14(4)24-35(30,34-15-8-6-5-7-9-15)31-11-16-17(26)18(27)20(33-16)25-10-13(3)19(36)23-22(25)29/h6*5-10,12,14,16-18,20,26-27H,11H2,1-4H3,(H,24,30)(H,23,29,36)/t2*14-,16-,17?,18+,20-,35?;2*14-,16-,17?,18+,20-,35+;2*14-,16-,17?,18+,20-,35-/m000000/s1/i11D2;;11D2;;11D2;
InChIKeyFIOSFUQQQLUOQK-APOUFTMASA-N
XLogP11.80
TPSA968.04 Ų
H-Bond Donors24
H-Bond Acceptors66
Rotatable Bonds60
Heavy Atoms216
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003267.25
LogP ≤ 511.80
H-Bond Donors ≤ 524
H-Bond Acceptors ≤ 1066

Analyze propan-2-yl (2S)-2-[[[dideuterio-[(2S,4R,5S)-3,4-dihydroxy-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[dideuterio-[(2S,4R,5S)-3,4-dihydroxy-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[dideuterio-[(2S,4R,5S)-3,4-dihydroxy-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,4R,5S)-3,4-dihydroxy-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,4R,5S)-3,4-dihydroxy-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,4R,5S)-3,4-dihydroxy-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate with MolForge

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Launch Full Analysis

Related Compounds

propan-2-yl (2S)-2-[[[dideuterio-[(2S,4R,5S)-3-hydroxy-4-methyl-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]-phenoxyphosphoryl]amino]propanoate
CID 162505140
propan-2-yl (2S)-2-[[[dideuterio-[(2S,4R,5S)-3-hydroxy-4-isocyano-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]-phenoxyphosphoryl]amino]propanoate
CID 162505148
propan-2-yl (2S)-2-[[[dideuterio-[(2S,4R,5S)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-phenoxyphosphoryl]amino]propanoate
CID 162505141
propan-2-yl (2S)-2-[[[dideuterio-[(2S,4R,5S)-3,4-dihydroxy-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]-phenoxyphosphoryl]amino]propanoate
CID 162505184
propan-2-yl (2S)-2-[[[(2S,4R,5S)-3,4-dihydroxy-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 121428047
propan-2-yl (2S)-2-[[[[(2S,4R,5S)-4-chloro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]amino]propanoate
CID 162505138
propan-2-yl (2S)-2-[[[dideuterio-[(2S,4R,5S)-3-hydroxy-4-isocyano-5-[5-methyl-2,4-bis(sulfanylidene)pyrimidin-1-yl]oxolan-2-yl]methoxy]-phenoxyphosphoryl]amino]propanoate
CID 162505162
propan-2-yl (2S)-2-[[[(3S,4R,5S)-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 166164354
propan-2-yl (2S)-2-[[[(2S,4R,5S)-4-chloro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 121428079
propan-2-yl (2S)-2-[[[(2S,4R,5S)-4-fluoro-3-hydroxy-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 121428094
propan-2-yl (2S)-2-[[[dideuterio-[(2S,4R,5S)-3-hydroxy-4-isocyano-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]-phenoxyphosphoryl]amino]propanoate
CID 162505201
1-[(2S,3R,5S)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-sulfanylidenepyrimidin-4-one;(2S)-2-[[[(2S,4R,5S)-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]amino]propanoic acid;propan-2-yl (2S)-2-[[[(2S,4R,5S)-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,4R,5S)-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,4R,5S)-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 163422277

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[[dideuterio-[(2S,4R,5S)-3,4-dihydroxy-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[dideuterio-[(2S,4R,5S)-3,4-dihydroxy-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[dideuterio-[(2S,4R,5S)-3,4-dihydroxy-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,4R,5S)-3,4-dihydroxy-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,4R,5S)-3,4-dihydroxy-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,4R,5S)-3,4-dihydroxy-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of propan-2-yl (2S)-2-[[[dideuterio-[(2S,4R,5S)-3,4-dihydroxy-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[dideuterio-[(2S,4R,5S)-3,4-dihydroxy-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[dideuterio-[(2S,4R,5S)-3,4-dihydroxy-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,4R,5S)-3,4-dihydroxy-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,4R,5S)-3,4-dihydroxy-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,4R,5S)-3,4-dihydroxy-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 163550404) is propan-2-yl (2S)-2-[[[dideuterio-[(2S,4R,5S)-3,4-dihydroxy-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[dideuterio-[(2S,4R,5S)-3,4-dihydroxy-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[dideuterio-[(2S,4R,5S)-3,4-dihydroxy-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,4R,5S)-3,4-dihydroxy-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,4R,5S)-3,4-dihydroxy-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,4R,5S)-3,4-dihydroxy-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for propan-2-yl (2S)-2-[[[dideuterio-[(2S,4R,5S)-3,4-dihydroxy-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[dideuterio-[(2S,4R,5S)-3,4-dihydroxy-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[dideuterio-[(2S,4R,5S)-3,4-dihydroxy-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,4R,5S)-3,4-dihydroxy-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,4R,5S)-3,4-dihydroxy-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,4R,5S)-3,4-dihydroxy-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for propan-2-yl (2S)-2-[[[dideuterio-[(2S,4R,5S)-3,4-dihydroxy-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[dideuterio-[(2S,4R,5S)-3,4-dihydroxy-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[dideuterio-[(2S,4R,5S)-3,4-dihydroxy-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,4R,5S)-3,4-dihydroxy-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,4R,5S)-3,4-dihydroxy-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,4R,5S)-3,4-dihydroxy-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is Cc1cn([C@H]2O[C@@H](COP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc3ccccc3)C(O)[C@H]2O)c(=O)[nH]c1=S.Cc1cn([C@H]2O[C@@H](CO[P@@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc3ccccc3)C(O)[C@H]2O)c(=O)[nH]c1=S.Cc1cn([C@H]2O[C@@H](CO[P@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc3ccccc3)C(O)[C@H]2O)c(=O)[nH]c1=S.[2H]C([2H])(OP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc1ccccc1)[C@@H]1O[C@H](n2cc(C)c(=S)[nH]c2=O)[C@H](O)C1O.[2H]C([2H])(O[P@@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc1ccccc1)[C@@H]1O[C@H](n2cc(C)c(=S)[nH]c2=O)[C@H](O)C1O.[2H]C([2H])(O[P@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc1ccccc1)[C@@H]1O[C@H](n2cc(C)c(=S)[nH]c2=O)[C@H](O)C1O.
What is the InChIKey of propan-2-yl (2S)-2-[[[dideuterio-[(2S,4R,5S)-3,4-dihydroxy-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[dideuterio-[(2S,4R,5S)-3,4-dihydroxy-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[dideuterio-[(2S,4R,5S)-3,4-dihydroxy-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,4R,5S)-3,4-dihydroxy-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,4R,5S)-3,4-dihydroxy-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,4R,5S)-3,4-dihydroxy-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The InChIKey is FIOSFUQQQLUOQK-APOUFTMASA-N. The full InChI is InChI=1S/6C22H30N3O9PS/c6*1-12(2)32-21(28)14(4)24-35(30,34-15-8-6-5-7-9-15)31-11-16-17(26)18(27)20(33-16)25-10-13(3)19(36)23-22(25)29/h6*5-10,12,14,16-18,20,26-27H,11H2,1-4H3,(H,24,30)(H,23,29,36)/t2*14-,16-,17?,18+,20-,35?;2*14-,16-,17?,18+,20-,35+;2*14-,16-,17?,18+,20-,35-/m000000/s1/i11D2;;11D2;;11D2;.
What are the key properties of propan-2-yl (2S)-2-[[[dideuterio-[(2S,4R,5S)-3,4-dihydroxy-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[dideuterio-[(2S,4R,5S)-3,4-dihydroxy-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[dideuterio-[(2S,4R,5S)-3,4-dihydroxy-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,4R,5S)-3,4-dihydroxy-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,4R,5S)-3,4-dihydroxy-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,4R,5S)-3,4-dihydroxy-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
propan-2-yl (2S)-2-[[[dideuterio-[(2S,4R,5S)-3,4-dihydroxy-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[dideuterio-[(2S,4R,5S)-3,4-dihydroxy-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[dideuterio-[(2S,4R,5S)-3,4-dihydroxy-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,4R,5S)-3,4-dihydroxy-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,4R,5S)-3,4-dihydroxy-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,4R,5S)-3,4-dihydroxy-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 3267.25 g/mol, XLogP of 11.80, 60 rotatable bonds, 24 hydrogen bond donors, and 66 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-[[[dideuterio-[(2S,4R,5S)-3,4-dihydroxy-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[dideuterio-[(2S,4R,5S)-3,4-dihydroxy-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[dideuterio-[(2S,4R,5S)-3,4-dihydroxy-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,4R,5S)-3,4-dihydroxy-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,4R,5S)-3,4-dihydroxy-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,4R,5S)-3,4-dihydroxy-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 163550404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).