9H-fluoren-9-ylmethyl 8-[[(E)-3-[1-[(2R,5R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(ethyliminomethoxy)phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoyl]amino]octanoate

C43H58N5O8P — CID 159398588

IUPAC9H-fluoren-9-ylmethyl 8-[[(E)-3-[1-[(2R,5R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(ethyliminomethoxy)phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoyl]amino]octanoate
SMILES[2H]C[C@H]1O[C@@H](n2cc(/C=C/C(=O)NCCCCCCCC(=O)OCC3c4ccccc4-c4ccccc43)c(=O)[nH]c2=O)CC1OP(O/C=N/CC)N(C(C)C)C(C)C
InChIInChI=1S/C43H58N5O8P/c1-7-44-28-54-57(48(29(2)3)30(4)5)56-38-25-40(55-31(38)6)47-26-32(42(51)46-43(47)52)22-23-39(49)45-24-16-10-8-9-11-21-41(50)53-27-37-35-19-14-12-17-33(35)34-18-13-15-20-36(34)37/h12-15,17-20,22-23,26,28-31,37-38,40H,7-11,16,21,24-25,27H2,1-6H3,(H,45,49)(H,46,51,52)/b23-22+,44-28+/t31-,38?,40-,57?/m1/s1/i6D
InChIKeyUOZCAWDJFFLOAD-HVFSHITESA-N
MW804.94 g/mol
LogP7.47
Rot. Bonds22

About 9H-fluoren-9-ylmethyl 8-[[(E)-3-[1-[(2R,5R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(ethyliminomethoxy)phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoyl]amino]octanoate

9H-fluoren-9-ylmethyl 8-[[(E)-3-[1-[(2R,5R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(ethyliminomethoxy)phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoyl]amino]octanoate (PubChem CID 159398588) has the molecular formula C43H58N5O8P and a molecular weight of 804.94 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 8-[[(E)-3-[1-[(2R,5R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(ethyliminomethoxy)phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoyl]amino]octanoate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 8-[[(E)-3-[1-[(2R,5R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(ethyliminomethoxy)phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoyl]amino]octanoate
PubChem CID159398588
Molecular FormulaC43H58N5O8P
Molecular Weight804.94 g/mol
Exact Mass804.41
IUPAC Name9H-fluoren-9-ylmethyl 8-[[(E)-3-[1-[(2R,5R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(ethyliminomethoxy)phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoyl]amino]octanoate
SMILES[2H]C[C@H]1O[C@@H](n2cc(/C=C/C(=O)NCCCCCCCC(=O)OCC3c4ccccc4-c4ccccc43)c(=O)[nH]c2=O)CC1OP(O/C=N/CC)N(C(C)C)C(C)C
InChIInChI=1S/C43H58N5O8P/c1-7-44-28-54-57(48(29(2)3)30(4)5)56-38-25-40(55-31(38)6)47-26-32(42(51)46-43(47)52)22-23-39(49)45-24-16-10-8-9-11-21-41(50)53-27-37-35-19-14-12-17-33(35)34-18-13-15-20-36(34)37/h12-15,17-20,22-23,26,28-31,37-38,40H,7-11,16,21,24-25,27H2,1-6H3,(H,45,49)(H,46,51,52)/b23-22+,44-28+/t31-,38?,40-,57?/m1/s1/i6D
InChIKeyUOZCAWDJFFLOAD-HVFSHITESA-N
XLogP7.47
TPSA153.55 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500804.94
LogP ≤ 57.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 9H-fluoren-9-ylmethyl 8-[[(E)-3-[1-[(2R,5R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(ethyliminomethoxy)phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoyl]amino]octanoate with MolForge

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Related Compounds

[6'-(2,2-dimethylpropanoyloxy)-6-[6-[[(E)-3-[1-[4-[[di(propan-2-yl)amino]-(ethyliminomethoxy)phosphanyl]oxy-5-methyloxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoyl]amino]hexylcarbamoyl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate
CID 170258807
[(2R,5R)-2-(deuteriomethyl)-5-[5-[(E)-3-(octylamino)-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] 4-(ethylamino)-4-oxobutanoate
CID 158460359
6-[[1-[(4R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(ethyliminomethoxy)phosphanyl]oxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]amino]hexyl 4-oxopentanoate
CID 169306950
(E)-N-[13-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-8,13-dioxotridecyl]-3-[1-[(2R,5R)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-ethyloxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enamide
CID 157412242
6-[[4-[3-[1-[5-(deuteriomethyl)-4-[2,4-dimethylpentan-3-yl(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-4-oxobutanoyl]amino]hexyl 9H-fluoren-9-ylmethyl carbonate
CID 158324747
(E)-N-(6-aminohexyl)-3-[1-[(2R,5R)-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enamide
CID 140963987
(E)-N-(6-aminohexyl)-3-[1-[(2R,4R,5S)-4,5-bis(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enamide;3-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl] propanedioate;2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl 3-[6-[[(E)-3-[1-[(2R,4R,5S)-4,5-bis(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoyl]amino]hexylamino]-3-oxopropanoate;bis(yttrium)
CID 165075898
3-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]prop-2-enamide
CID 131874224
[[2-(deuteriomethyl)-5-(3-nitropyrrol-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl] N-ethylmethanimidate
CID 176798964
(E)-3-[1-[(2R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-ethyloxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-N-[(7R)-7-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-oxooctyl]prop-2-enamide;methane
CID 157139085
[[(2R,3R,5R)-5-[3-[(E)-2-cyanoethenyl]carbazol-9-yl]-2-(deuteriomethyl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl] N-ethylmethanimidate
CID 172514745
(E)-3-[1-[(2R,4R,5R)-4-[[(3S,3aS)-3-[[methyl(diphenyl)silyl]methyl]-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-propan-2-yloxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-N-heptylprop-2-enamide
CID 162218255

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 8-[[(E)-3-[1-[(2R,5R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(ethyliminomethoxy)phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoyl]amino]octanoate?
The IUPAC name of 9H-fluoren-9-ylmethyl 8-[[(E)-3-[1-[(2R,5R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(ethyliminomethoxy)phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoyl]amino]octanoate (CID 159398588) is 9H-fluoren-9-ylmethyl 8-[[(E)-3-[1-[(2R,5R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(ethyliminomethoxy)phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoyl]amino]octanoate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 8-[[(E)-3-[1-[(2R,5R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(ethyliminomethoxy)phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoyl]amino]octanoate?
The canonical SMILES for 9H-fluoren-9-ylmethyl 8-[[(E)-3-[1-[(2R,5R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(ethyliminomethoxy)phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoyl]amino]octanoate is [2H]C[C@H]1O[C@@H](n2cc(/C=C/C(=O)NCCCCCCCC(=O)OCC3c4ccccc4-c4ccccc43)c(=O)[nH]c2=O)CC1OP(O/C=N/CC)N(C(C)C)C(C)C.
What is the InChIKey of 9H-fluoren-9-ylmethyl 8-[[(E)-3-[1-[(2R,5R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(ethyliminomethoxy)phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoyl]amino]octanoate?
The InChIKey is UOZCAWDJFFLOAD-HVFSHITESA-N. The full InChI is InChI=1S/C43H58N5O8P/c1-7-44-28-54-57(48(29(2)3)30(4)5)56-38-25-40(55-31(38)6)47-26-32(42(51)46-43(47)52)22-23-39(49)45-24-16-10-8-9-11-21-41(50)53-27-37-35-19-14-12-17-33(35)34-18-13-15-20-36(34)37/h12-15,17-20,22-23,26,28-31,37-38,40H,7-11,16,21,24-25,27H2,1-6H3,(H,45,49)(H,46,51,52)/b23-22+,44-28+/t31-,38?,40-,57?/m1/s1/i6D.
What are the key properties of 9H-fluoren-9-ylmethyl 8-[[(E)-3-[1-[(2R,5R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(ethyliminomethoxy)phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoyl]amino]octanoate?
9H-fluoren-9-ylmethyl 8-[[(E)-3-[1-[(2R,5R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(ethyliminomethoxy)phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoyl]amino]octanoate has a molecular weight of 804.94 g/mol, XLogP of 7.47, 22 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl 8-[[(E)-3-[1-[(2R,5R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(ethyliminomethoxy)phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoyl]amino]octanoate is sourced from PubChem (CID 159398588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).