[(2Z)-2-[(4-amino-2-oxopyrimidin-1-yl)methylidene]-1-(hydroxymethyl)cyclopropyl]methyl 2-methylpropanoate;2-ethylbutyl (2S)-2-[[[(2Z)-2-[(4-amino-2-oxopyrimidin-1-yl)methylidene]-1-(2-methylbutanoyloxymethyl)cyclopropyl]methoxy-phenoxyphosphoryl]methyl]-4-methylpentanoate;2-ethylbutyl (2S)-4-methyl-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]pentanoate

C72H98F5N7O17P2 — CID 159606853

IUPAC[(2Z)-2-[(4-amino-2-oxopyrimidin-1-yl)methylidene]-1-(hydroxymethyl)cyclopropyl]methyl 2-methylpropanoate;2-ethylbutyl (2S)-2-[[[(2Z)-2-[(4-amino-2-oxopyrimidin-1-yl)methylidene]-1-(2-methylbutanoyloxymethyl)cyclopropyl]methoxy-phenoxyphosphoryl]methyl]-4-methylpentanoate;2-ethylbutyl (2S)-4-methyl-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]pentanoate
SMILESCC(C)C(=O)OCC1(CO)C/C1=C/n1ccc(N)nc1=O.CCC(CC)COC(=O)[C@H](CC(C)C)C[P@](=O)(OCC1(COC(=O)C(C)CC)C/C1=C/n1ccc(N)nc1=O)Oc1ccccc1.CCC(CC)COC(=O)[C@H](CC(C)C)N[P@](=O)(Oc1ccccc1)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C34H50N3O8P.C24H29F5NO5P.C14H19N3O4/c1-7-25(6)31(38)43-22-34(18-28(34)19-37-16-15-30(35)36-33(37)40)23-44-46(41,45-29-13-11-10-12-14-29)21-27(17-24(4)5)32(39)42-20-26(8-2)9-3;1-5-15(6-2)13-33-24(31)17(12-14(3)4)30-36(32,34-16-10-8-7-9-11-16)35-23-21(28)19(26)18(25)20(27)22(23)29;1-9(2)12(19)21-8-14(7-18)5-10(14)6-17-4-3-11(15)16-13(17)20/h10-16,19,24-27H,7-9,17-18,20-23H2,1-6H3,(H2,35,36,40);7-11,14-15,17H,5-6,12-13H2,1-4H3,(H,30,32);3-4,6,9,18H,5,7-8H2,1-2H3,(H2,15,16,20)/b28-19-;;10-6-/t25?,27-,34?,46+;17-,36-;/m10./s1
InChIKeyMMEMKZQIEZUBSG-BUIFIYGDSA-N
MW1490.55 g/mol
LogP13.76
Rot. Bonds37

About [(2Z)-2-[(4-amino-2-oxopyrimidin-1-yl)methylidene]-1-(hydroxymethyl)cyclopropyl]methyl 2-methylpropanoate;2-ethylbutyl (2S)-2-[[[(2Z)-2-[(4-amino-2-oxopyrimidin-1-yl)methylidene]-1-(2-methylbutanoyloxymethyl)cyclopropyl]methoxy-phenoxyphosphoryl]methyl]-4-methylpentanoate;2-ethylbutyl (2S)-4-methyl-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]pentanoate

[(2Z)-2-[(4-amino-2-oxopyrimidin-1-yl)methylidene]-1-(hydroxymethyl)cyclopropyl]methyl 2-methylpropanoate;2-ethylbutyl (2S)-2-[[[(2Z)-2-[(4-amino-2-oxopyrimidin-1-yl)methylidene]-1-(2-methylbutanoyloxymethyl)cyclopropyl]methoxy-phenoxyphosphoryl]methyl]-4-methylpentanoate;2-ethylbutyl (2S)-4-methyl-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]pentanoate (PubChem CID 159606853) has the molecular formula C72H98F5N7O17P2 and a molecular weight of 1490.55 g/mol. Its IUPAC name is [(2Z)-2-[(4-amino-2-oxopyrimidin-1-yl)methylidene]-1-(hydroxymethyl)cyclopropyl]methyl 2-methylpropanoate;2-ethylbutyl (2S)-2-[[[(2Z)-2-[(4-amino-2-oxopyrimidin-1-yl)methylidene]-1-(2-methylbutanoyloxymethyl)cyclopropyl]methoxy-phenoxyphosphoryl]methyl]-4-methylpentanoate;2-ethylbutyl (2S)-4-methyl-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]pentanoate.

Molecular Properties

Compound Name[(2Z)-2-[(4-amino-2-oxopyrimidin-1-yl)methylidene]-1-(hydroxymethyl)cyclopropyl]methyl 2-methylpropanoate;2-ethylbutyl (2S)-2-[[[(2Z)-2-[(4-amino-2-oxopyrimidin-1-yl)methylidene]-1-(2-methylbutanoyloxymethyl)cyclopropyl]methoxy-phenoxyphosphoryl]methyl]-4-methylpentanoate;2-ethylbutyl (2S)-4-methyl-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]pentanoate
PubChem CID159606853
Molecular FormulaC72H98F5N7O17P2
Molecular Weight1490.55 g/mol
Exact Mass1489.64
IUPAC Name[(2Z)-2-[(4-amino-2-oxopyrimidin-1-yl)methylidene]-1-(hydroxymethyl)cyclopropyl]methyl 2-methylpropanoate;2-ethylbutyl (2S)-2-[[[(2Z)-2-[(4-amino-2-oxopyrimidin-1-yl)methylidene]-1-(2-methylbutanoyloxymethyl)cyclopropyl]methoxy-phenoxyphosphoryl]methyl]-4-methylpentanoate;2-ethylbutyl (2S)-4-methyl-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]pentanoate
SMILESCC(C)C(=O)OCC1(CO)C/C1=C/n1ccc(N)nc1=O.CCC(CC)COC(=O)[C@H](CC(C)C)C[P@](=O)(OCC1(COC(=O)C(C)CC)C/C1=C/n1ccc(N)nc1=O)Oc1ccccc1.CCC(CC)COC(=O)[C@H](CC(C)C)N[P@](=O)(Oc1ccccc1)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C34H50N3O8P.C24H29F5NO5P.C14H19N3O4/c1-7-25(6)31(38)43-22-34(18-28(34)19-37-16-15-30(35)36-33(37)40)23-44-46(41,45-29-13-11-10-12-14-29)21-27(17-24(4)5)32(39)42-20-26(8-2)9-3;1-5-15(6-2)13-33-24(31)17(12-14(3)4)30-36(32,34-16-10-8-7-9-11-16)35-23-21(28)19(26)18(25)20(27)22(23)29;1-9(2)12(19)21-8-14(7-18)5-10(14)6-17-4-3-11(15)16-13(17)20/h10-16,19,24-27H,7-9,17-18,20-23H2,1-6H3,(H2,35,36,40);7-11,14-15,17H,5-6,12-13H2,1-4H3,(H,30,32);3-4,6,9,18H,5,7-8H2,1-2H3,(H2,15,16,20)/b28-19-;;10-6-/t25?,27-,34?,46+;17-,36-;/m10./s1
InChIKeyMMEMKZQIEZUBSG-BUIFIYGDSA-N
XLogP13.76
TPSA330.34 Ų
H-Bond Donors4
H-Bond Acceptors23
Rotatable Bonds37
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001490.55
LogP ≤ 513.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(2Z)-2-[(4-amino-2-oxopyrimidin-1-yl)methylidene]-1-(hydroxymethyl)cyclopropyl]methyl 2-methylpropanoate;2-ethylbutyl (2S)-2-[[[(2Z)-2-[(4-amino-2-oxopyrimidin-1-yl)methylidene]-1-(2-methylbutanoyloxymethyl)cyclopropyl]methoxy-phenoxyphosphoryl]methyl]-4-methylpentanoate;2-ethylbutyl (2S)-4-methyl-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]pentanoate with MolForge

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Related Compounds

[(2Z)-2-[(4-amino-2-oxopyrimidin-1-yl)methylidene]-1-[[[[1-oxo-1-(2-propylpentoxy)propan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]cyclopropyl]methyl 2-methylpropanoate
CID 139467647
2-ethylbutyl (2S)-2-[[[(1S,2Z)-2-[(4-amino-5-fluoro-2-oxopyrimidin-1-yl)methylidene]-1-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]cyclopropyl]methoxy-phenoxyphosphoryl]amino]-4-methylpentanoate
CID 155655227
2-ethylbutyl (2S)-2-[[[(2Z)-1-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]cyclopropyl]methoxy-phenoxyphosphoryl]amino]-4-methylpentanoate
CID 155655212
[2-[(4-amino-2-oxopyrimidin-1-yl)methylidene]-1-(phosphonooxymethyl)cyclopropyl]methyl 2-methylpropanoate
CID 155409838
[(2Z)-2-[(4-amino-2-oxopyrimidin-1-yl)methylidene]-1-[[[[(2S)-1-oxo-1-[(2S)-pentan-2-yl]oxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]cyclopropyl]methyl butanoate
CID 155409813
[(2Z)-2-[(4-amino-2-oxopyrimidin-1-yl)methylidene]-1-[[[(1-oxo-1-pentan-2-yloxypropan-2-yl)amino]-phenoxyphosphoryl]oxymethyl]cyclopropyl]methyl butanoate
CID 155409817
(2S)-2-[[[(2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-(2-methylpropanoyloxymethyl)cyclopropyl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoic acid
CID 155409816
2-propylpentyl (2S)-3-[[(2Z)-1-(acetyloxymethyl)-2-[[2-amino-6-(cyclopropylamino)-3,6-dihydropurin-9-yl]methylidene]cyclopropyl]methoxy-phenoxyphosphoryl]-2-methylpropanoate
CID 160568065
[(2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-[[[(2S)-2-methyl-3-oxo-3-(2-propylpentoxy)propyl]-phenoxyphosphoryl]oxymethyl]cyclopropyl]methyl 2,2-dimethylpropanoate
CID 160617736
methyl (2S)-2-[[[(2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-(hydroxymethyl)cyclopropyl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 135442735
[(1S,2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-[[[[(2S)-1-oxo-1-(2-propylpentoxy)propan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]cyclopropyl]methyl (2S)-2-amino-3-methylbutanoate
CID 139474492
[(1S,2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-[[[[(2S)-1-oxo-1-(2-propylpentoxy)propan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]cyclopropyl]methyl (2R)-2-amino-3-methylbutanoate
CID 152849362

Frequently Asked Questions

What is the IUPAC name of [(2Z)-2-[(4-amino-2-oxopyrimidin-1-yl)methylidene]-1-(hydroxymethyl)cyclopropyl]methyl 2-methylpropanoate;2-ethylbutyl (2S)-2-[[[(2Z)-2-[(4-amino-2-oxopyrimidin-1-yl)methylidene]-1-(2-methylbutanoyloxymethyl)cyclopropyl]methoxy-phenoxyphosphoryl]methyl]-4-methylpentanoate;2-ethylbutyl (2S)-4-methyl-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]pentanoate?
The IUPAC name of [(2Z)-2-[(4-amino-2-oxopyrimidin-1-yl)methylidene]-1-(hydroxymethyl)cyclopropyl]methyl 2-methylpropanoate;2-ethylbutyl (2S)-2-[[[(2Z)-2-[(4-amino-2-oxopyrimidin-1-yl)methylidene]-1-(2-methylbutanoyloxymethyl)cyclopropyl]methoxy-phenoxyphosphoryl]methyl]-4-methylpentanoate;2-ethylbutyl (2S)-4-methyl-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]pentanoate (CID 159606853) is [(2Z)-2-[(4-amino-2-oxopyrimidin-1-yl)methylidene]-1-(hydroxymethyl)cyclopropyl]methyl 2-methylpropanoate;2-ethylbutyl (2S)-2-[[[(2Z)-2-[(4-amino-2-oxopyrimidin-1-yl)methylidene]-1-(2-methylbutanoyloxymethyl)cyclopropyl]methoxy-phenoxyphosphoryl]methyl]-4-methylpentanoate;2-ethylbutyl (2S)-4-methyl-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]pentanoate.
What is the SMILES notation for [(2Z)-2-[(4-amino-2-oxopyrimidin-1-yl)methylidene]-1-(hydroxymethyl)cyclopropyl]methyl 2-methylpropanoate;2-ethylbutyl (2S)-2-[[[(2Z)-2-[(4-amino-2-oxopyrimidin-1-yl)methylidene]-1-(2-methylbutanoyloxymethyl)cyclopropyl]methoxy-phenoxyphosphoryl]methyl]-4-methylpentanoate;2-ethylbutyl (2S)-4-methyl-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]pentanoate?
The canonical SMILES for [(2Z)-2-[(4-amino-2-oxopyrimidin-1-yl)methylidene]-1-(hydroxymethyl)cyclopropyl]methyl 2-methylpropanoate;2-ethylbutyl (2S)-2-[[[(2Z)-2-[(4-amino-2-oxopyrimidin-1-yl)methylidene]-1-(2-methylbutanoyloxymethyl)cyclopropyl]methoxy-phenoxyphosphoryl]methyl]-4-methylpentanoate;2-ethylbutyl (2S)-4-methyl-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]pentanoate is CC(C)C(=O)OCC1(CO)C/C1=C/n1ccc(N)nc1=O.CCC(CC)COC(=O)[C@H](CC(C)C)C[P@](=O)(OCC1(COC(=O)C(C)CC)C/C1=C/n1ccc(N)nc1=O)Oc1ccccc1.CCC(CC)COC(=O)[C@H](CC(C)C)N[P@](=O)(Oc1ccccc1)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of [(2Z)-2-[(4-amino-2-oxopyrimidin-1-yl)methylidene]-1-(hydroxymethyl)cyclopropyl]methyl 2-methylpropanoate;2-ethylbutyl (2S)-2-[[[(2Z)-2-[(4-amino-2-oxopyrimidin-1-yl)methylidene]-1-(2-methylbutanoyloxymethyl)cyclopropyl]methoxy-phenoxyphosphoryl]methyl]-4-methylpentanoate;2-ethylbutyl (2S)-4-methyl-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]pentanoate?
The InChIKey is MMEMKZQIEZUBSG-BUIFIYGDSA-N. The full InChI is InChI=1S/C34H50N3O8P.C24H29F5NO5P.C14H19N3O4/c1-7-25(6)31(38)43-22-34(18-28(34)19-37-16-15-30(35)36-33(37)40)23-44-46(41,45-29-13-11-10-12-14-29)21-27(17-24(4)5)32(39)42-20-26(8-2)9-3;1-5-15(6-2)13-33-24(31)17(12-14(3)4)30-36(32,34-16-10-8-7-9-11-16)35-23-21(28)19(26)18(25)20(27)22(23)29;1-9(2)12(19)21-8-14(7-18)5-10(14)6-17-4-3-11(15)16-13(17)20/h10-16,19,24-27H,7-9,17-18,20-23H2,1-6H3,(H2,35,36,40);7-11,14-15,17H,5-6,12-13H2,1-4H3,(H,30,32);3-4,6,9,18H,5,7-8H2,1-2H3,(H2,15,16,20)/b28-19-;;10-6-/t25?,27-,34?,46+;17-,36-;/m10./s1.
What are the key properties of [(2Z)-2-[(4-amino-2-oxopyrimidin-1-yl)methylidene]-1-(hydroxymethyl)cyclopropyl]methyl 2-methylpropanoate;2-ethylbutyl (2S)-2-[[[(2Z)-2-[(4-amino-2-oxopyrimidin-1-yl)methylidene]-1-(2-methylbutanoyloxymethyl)cyclopropyl]methoxy-phenoxyphosphoryl]methyl]-4-methylpentanoate;2-ethylbutyl (2S)-4-methyl-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]pentanoate?
[(2Z)-2-[(4-amino-2-oxopyrimidin-1-yl)methylidene]-1-(hydroxymethyl)cyclopropyl]methyl 2-methylpropanoate;2-ethylbutyl (2S)-2-[[[(2Z)-2-[(4-amino-2-oxopyrimidin-1-yl)methylidene]-1-(2-methylbutanoyloxymethyl)cyclopropyl]methoxy-phenoxyphosphoryl]methyl]-4-methylpentanoate;2-ethylbutyl (2S)-4-methyl-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]pentanoate has a molecular weight of 1490.55 g/mol, XLogP of 13.76, 37 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z)-2-[(4-amino-2-oxopyrimidin-1-yl)methylidene]-1-(hydroxymethyl)cyclopropyl]methyl 2-methylpropanoate;2-ethylbutyl (2S)-2-[[[(2Z)-2-[(4-amino-2-oxopyrimidin-1-yl)methylidene]-1-(2-methylbutanoyloxymethyl)cyclopropyl]methoxy-phenoxyphosphoryl]methyl]-4-methylpentanoate;2-ethylbutyl (2S)-4-methyl-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]pentanoate is sourced from PubChem (CID 159606853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).