propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(6-deuterio-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(5-deuterio-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-(trideuteriomethyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(6-deuterio-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-(trideuteriomethyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[dideuterio-[(2R,3R,4R,5R)-5-(5,6-dideuterio-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[dideuterio-[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(5,6-dideuterio-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C133H182N18O60P6 — CID 160958808

IUPACpropan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(6-deuterio-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(5-deuterio-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-(trideuteriomethyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(6-deuterio-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-(trideuteriomethyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[dideuterio-[(2R,3R,4R,5R)-5-(5,6-dideuterio-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[dideuterio-[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(5,6-dideuterio-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
SMILES[2H]C([2H])(O[P@@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc1ccccc1)[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)[C@](C)(O)[C@@H]1O.[2H]c1c([2H])n([C@@H]2O[C@H](C([2H])([2H])O[P@@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc3ccccc3)[C@@H](O)[C@@]2(C)O)c(=O)[nH]c1=O.[2H]c1c([2H])n([C@@H]2O[C@H](CO[P@@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc3ccccc3)[C@@H](O)[C@@]2(C)O)c(=O)[nH]c1=O.[2H]c1cc(=O)[nH]c(=O)n1[C@@H]1O[C@H](CO[P@@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)[C@@H](O)[C@@]1(C)O.[2H]c1cc(=O)[nH]c(=O)n1[C@@H]1O[C@H](CO[P@@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)[C@@H](O)[C@]1(O)C([2H])([2H])[2H].[2H]c1cn([C@@H]2O[C@H](CO[P@@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc3ccccc3)[C@@H](O)[C@]2(O)C([2H])([2H])[2H])c(=O)[nH]c1=O
InChIInChI=1S/C23H32N3O10P.5C22H30N3O10P/c1-13(2)34-20(29)15(4)25-37(32,36-16-9-7-6-8-10-16)33-12-17-18(27)23(5,31)21(35-17)26-11-14(3)19(28)24-22(26)30;5*1-13(2)33-19(28)14(3)24-36(31,35-15-8-6-5-7-9-15)32-12-16-18(27)22(4,30)20(34-16)25-11-10-17(26)23-21(25)29/h6-11,13,15,17-18,21,27,31H,12H2,1-5H3,(H,25,32)(H,24,28,30);5*5-11,13-14,16,18,20,27,30H,12H2,1-4H3,(H,24,31)(H,23,26,29)/t15-,17+,18+,21+,23+,37-;5*14-,16+,18+,20+,22+,36-/m000000/s1/i12D2;10D,11D,12D2;10D,11D;4D3,11D;4D3,10D;11D
InChIKeySWTBYUBBSCEPDJ-NBBGPXGPSA-N
MW3195.93 g/mol
LogP4.38
Rot. Bonds62

About propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(6-deuterio-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(5-deuterio-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-(trideuteriomethyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(6-deuterio-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-(trideuteriomethyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[dideuterio-[(2R,3R,4R,5R)-5-(5,6-dideuterio-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[dideuterio-[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(5,6-dideuterio-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(6-deuterio-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(5-deuterio-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-(trideuteriomethyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(6-deuterio-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-(trideuteriomethyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[dideuterio-[(2R,3R,4R,5R)-5-(5,6-dideuterio-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[dideuterio-[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(5,6-dideuterio-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 160958808) has the molecular formula C133H182N18O60P6 and a molecular weight of 3195.93 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(6-deuterio-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(5-deuterio-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-(trideuteriomethyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(6-deuterio-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-(trideuteriomethyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[dideuterio-[(2R,3R,4R,5R)-5-(5,6-dideuterio-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[dideuterio-[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(5,6-dideuterio-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(6-deuterio-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(5-deuterio-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-(trideuteriomethyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(6-deuterio-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-(trideuteriomethyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[dideuterio-[(2R,3R,4R,5R)-5-(5,6-dideuterio-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[dideuterio-[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(5,6-dideuterio-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
PubChem CID160958808
Molecular FormulaC133H182N18O60P6
Molecular Weight3195.93 g/mol
Exact Mass3194.12
IUPAC Namepropan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(6-deuterio-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(5-deuterio-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-(trideuteriomethyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(6-deuterio-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-(trideuteriomethyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[dideuterio-[(2R,3R,4R,5R)-5-(5,6-dideuterio-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[dideuterio-[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(5,6-dideuterio-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
SMILES[2H]C([2H])(O[P@@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc1ccccc1)[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)[C@](C)(O)[C@@H]1O.[2H]c1c([2H])n([C@@H]2O[C@H](C([2H])([2H])O[P@@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc3ccccc3)[C@@H](O)[C@@]2(C)O)c(=O)[nH]c1=O.[2H]c1c([2H])n([C@@H]2O[C@H](CO[P@@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc3ccccc3)[C@@H](O)[C@@]2(C)O)c(=O)[nH]c1=O.[2H]c1cc(=O)[nH]c(=O)n1[C@@H]1O[C@H](CO[P@@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)[C@@H](O)[C@@]1(C)O.[2H]c1cc(=O)[nH]c(=O)n1[C@@H]1O[C@H](CO[P@@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)[C@@H](O)[C@]1(O)C([2H])([2H])[2H].[2H]c1cn([C@@H]2O[C@H](CO[P@@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc3ccccc3)[C@@H](O)[C@]2(O)C([2H])([2H])[2H])c(=O)[nH]c1=O
InChIInChI=1S/C23H32N3O10P.5C22H30N3O10P/c1-13(2)34-20(29)15(4)25-37(32,36-16-9-7-6-8-10-16)33-12-17-18(27)23(5,31)21(35-17)26-11-14(3)19(28)24-22(26)30;5*1-13(2)33-19(28)14(3)24-36(31,35-15-8-6-5-7-9-15)32-12-16-18(27)22(4,30)20(34-16)25-11-10-17(26)23-21(25)29/h6-11,13,15,17-18,21,27,31H,12H2,1-5H3,(H,25,32)(H,24,28,30);5*5-11,13-14,16,18,20,27,30H,12H2,1-4H3,(H,24,31)(H,23,26,29)/t15-,17+,18+,21+,23+,37-;5*14-,16+,18+,20+,22+,36-/m000000/s1/i12D2;10D,11D,12D2;10D,11D;4D3,11D;4D3,10D;11D
InChIKeySWTBYUBBSCEPDJ-NBBGPXGPSA-N
XLogP4.38
TPSA1070.46 Ų
H-Bond Donors24
H-Bond Acceptors66
Rotatable Bonds62
Heavy Atoms217
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003195.93
LogP ≤ 54.38
H-Bond Donors ≤ 524
H-Bond Acceptors ≤ 1066

Analyze propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(6-deuterio-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(5-deuterio-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-(trideuteriomethyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(6-deuterio-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-(trideuteriomethyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[dideuterio-[(2R,3R,4R,5R)-5-(5,6-dideuterio-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[dideuterio-[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(5,6-dideuterio-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate with MolForge

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Launch Full Analysis

Related Compounds

propan-2-yl (2S)-2-[[[dideuterio-[(2R,3R,4R,5R)-5-(6-deuterio-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-phenoxyphosphoryl]amino]propanoate
CID 86297233
propan-2-yl (2R)-2-[[[(2R,3R,4R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 118970424
propan-2-yl (2S)-2-[[[(2R,3R,5R)-4,4-dichloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 118126155
propan-2-yl (2R)-2-[[[(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 118918760
propan-2-yl 2-[[[(3R,4R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 130312959
bis(propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate);bis(propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate)
CID 159985896
propan-2-yl 2-[[[dideuterio-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-phenoxyphosphinothioyl]amino]propanoate
CID 56947769
propan-2-yl (2S)-2-[[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 152845633
propan-2-yl (2R)-2-[[[(2S,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 178184277
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 (2R)-2-[[[(2R,3R)-5-(2,4-dioxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 118119528
propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 91754658

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(6-deuterio-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(5-deuterio-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-(trideuteriomethyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(6-deuterio-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-(trideuteriomethyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[dideuterio-[(2R,3R,4R,5R)-5-(5,6-dideuterio-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[dideuterio-[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(5,6-dideuterio-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(6-deuterio-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(5-deuterio-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-(trideuteriomethyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(6-deuterio-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-(trideuteriomethyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[dideuterio-[(2R,3R,4R,5R)-5-(5,6-dideuterio-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[dideuterio-[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(5,6-dideuterio-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 160958808) is propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(6-deuterio-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(5-deuterio-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-(trideuteriomethyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(6-deuterio-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-(trideuteriomethyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[dideuterio-[(2R,3R,4R,5R)-5-(5,6-dideuterio-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[dideuterio-[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(5,6-dideuterio-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(6-deuterio-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(5-deuterio-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-(trideuteriomethyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(6-deuterio-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-(trideuteriomethyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[dideuterio-[(2R,3R,4R,5R)-5-(5,6-dideuterio-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[dideuterio-[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(5,6-dideuterio-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(6-deuterio-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(5-deuterio-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-(trideuteriomethyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(6-deuterio-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-(trideuteriomethyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[dideuterio-[(2R,3R,4R,5R)-5-(5,6-dideuterio-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[dideuterio-[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(5,6-dideuterio-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is [2H]C([2H])(O[P@@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc1ccccc1)[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)[C@](C)(O)[C@@H]1O.[2H]c1c([2H])n([C@@H]2O[C@H](C([2H])([2H])O[P@@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc3ccccc3)[C@@H](O)[C@@]2(C)O)c(=O)[nH]c1=O.[2H]c1c([2H])n([C@@H]2O[C@H](CO[P@@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc3ccccc3)[C@@H](O)[C@@]2(C)O)c(=O)[nH]c1=O.[2H]c1cc(=O)[nH]c(=O)n1[C@@H]1O[C@H](CO[P@@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)[C@@H](O)[C@@]1(C)O.[2H]c1cc(=O)[nH]c(=O)n1[C@@H]1O[C@H](CO[P@@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)[C@@H](O)[C@]1(O)C([2H])([2H])[2H].[2H]c1cn([C@@H]2O[C@H](CO[P@@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc3ccccc3)[C@@H](O)[C@]2(O)C([2H])([2H])[2H])c(=O)[nH]c1=O.
What is the InChIKey of propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(6-deuterio-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(5-deuterio-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-(trideuteriomethyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(6-deuterio-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-(trideuteriomethyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[dideuterio-[(2R,3R,4R,5R)-5-(5,6-dideuterio-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[dideuterio-[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(5,6-dideuterio-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The InChIKey is SWTBYUBBSCEPDJ-NBBGPXGPSA-N. The full InChI is InChI=1S/C23H32N3O10P.5C22H30N3O10P/c1-13(2)34-20(29)15(4)25-37(32,36-16-9-7-6-8-10-16)33-12-17-18(27)23(5,31)21(35-17)26-11-14(3)19(28)24-22(26)30;5*1-13(2)33-19(28)14(3)24-36(31,35-15-8-6-5-7-9-15)32-12-16-18(27)22(4,30)20(34-16)25-11-10-17(26)23-21(25)29/h6-11,13,15,17-18,21,27,31H,12H2,1-5H3,(H,25,32)(H,24,28,30);5*5-11,13-14,16,18,20,27,30H,12H2,1-4H3,(H,24,31)(H,23,26,29)/t15-,17+,18+,21+,23+,37-;5*14-,16+,18+,20+,22+,36-/m000000/s1/i12D2;10D,11D,12D2;10D,11D;4D3,11D;4D3,10D;11D.
What are the key properties of propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(6-deuterio-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(5-deuterio-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-(trideuteriomethyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(6-deuterio-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-(trideuteriomethyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[dideuterio-[(2R,3R,4R,5R)-5-(5,6-dideuterio-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[dideuterio-[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(5,6-dideuterio-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(6-deuterio-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(5-deuterio-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-(trideuteriomethyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(6-deuterio-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-(trideuteriomethyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[dideuterio-[(2R,3R,4R,5R)-5-(5,6-dideuterio-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[dideuterio-[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(5,6-dideuterio-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 3195.93 g/mol, XLogP of 4.38, 62 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-[[[(2R,3R,4R,5R)-5-(6-deuterio-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(5-deuterio-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-(trideuteriomethyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(6-deuterio-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-(trideuteriomethyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[dideuterio-[(2R,3R,4R,5R)-5-(5,6-dideuterio-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[dideuterio-[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(5,6-dideuterio-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 160958808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).