[[(2R,3S,5R)-5-[5-[(E)-3-[8-[(4-azido-2,3,5,6-tetrafluorobenzoyl)amino]octanoylamino]prop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C27H34F4N7O16P3 — CID 121487756

IUPAC[[(2R,3S,5R)-5-[5-[(E)-3-[8-[(4-azido-2,3,5,6-tetrafluorobenzoyl)amino]octanoylamino]prop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILES[N-]=[N+]=Nc1c(F)c(F)c(C(=O)NCCCCCCCC(=O)NC/C=C/c2cn([C@H]3C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O3)c(=O)[nH]c2=O)c(F)c1F
InChIInChI=1S/C27H34F4N7O16P3/c28-20-19(21(29)23(31)24(22(20)30)36-37-32)26(42)34-9-5-3-1-2-4-8-17(40)33-10-6-7-14-12-38(27(43)35-25(14)41)18-11-15(39)16(52-18)13-51-56(47,48)54-57(49,50)53-55(44,45)46/h6-7,12,15-16,18,39H,1-5,8-11,13H2,(H,33,40)(H,34,42)(H,47,48)(H,49,50)(H,35,41,43)(H2,44,45,46)/b7-6+/t15-,16+,18+/m0/s1
InChIKeyWOAOUZWFWTYBSE-LRWZBVSRSA-N
MW881.52 g/mol
LogP2.93
Rot. Bonds21

About [[(2R,3S,5R)-5-[5-[(E)-3-[8-[(4-azido-2,3,5,6-tetrafluorobenzoyl)amino]octanoylamino]prop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,3S,5R)-5-[5-[(E)-3-[8-[(4-azido-2,3,5,6-tetrafluorobenzoyl)amino]octanoylamino]prop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 121487756) has the molecular formula C27H34F4N7O16P3 and a molecular weight of 881.52 g/mol. Its IUPAC name is [[(2R,3S,5R)-5-[5-[(E)-3-[8-[(4-azido-2,3,5,6-tetrafluorobenzoyl)amino]octanoylamino]prop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(2R,3S,5R)-5-[5-[(E)-3-[8-[(4-azido-2,3,5,6-tetrafluorobenzoyl)amino]octanoylamino]prop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID121487756
Molecular FormulaC27H34F4N7O16P3
Molecular Weight881.52 g/mol
Exact Mass881.12
IUPAC Name[[(2R,3S,5R)-5-[5-[(E)-3-[8-[(4-azido-2,3,5,6-tetrafluorobenzoyl)amino]octanoylamino]prop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILES[N-]=[N+]=Nc1c(F)c(F)c(C(=O)NCCCCCCCC(=O)NC/C=C/c2cn([C@H]3C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O3)c(=O)[nH]c2=O)c(F)c1F
InChIInChI=1S/C27H34F4N7O16P3/c28-20-19(21(29)23(31)24(22(20)30)36-37-32)26(42)34-9-5-3-1-2-4-8-17(40)33-10-6-7-14-12-38(27(43)35-25(14)41)18-11-15(39)16(52-18)13-51-56(47,48)54-57(49,50)53-55(44,45)46/h6-7,12,15-16,18,39H,1-5,8-11,13H2,(H,33,40)(H,34,42)(H,47,48)(H,49,50)(H,35,41,43)(H2,44,45,46)/b7-6+/t15-,16+,18+/m0/s1
InChIKeyWOAOUZWFWTYBSE-LRWZBVSRSA-N
XLogP2.93
TPSA351.10 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds21
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500881.52
LogP ≤ 52.93
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze [[(2R,3S,5R)-5-[5-[(E)-3-[8-[(4-azido-2,3,5,6-tetrafluorobenzoyl)amino]octanoylamino]prop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate with MolForge

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Related Compounds

[[(2R,3S,5R)-5-[5-[(E)-3-(6-aminohexanoylamino)prop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 101078093
CID 87413702
CID 87413702
[6-(4-azidobutanoylamino)hexoxy-hydroxyphosphoryl] [hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2S,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate
CID 174331815
[[(2R,3S,5R)-5-[5-[2-[6-(6-aminohexanoylamino)hexylamino]-2-oxoethyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 11216354
[[(2R,3S,5R)-5-[2,4-dioxo-5-[(E)-3-[[4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]amino]prop-1-enyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 175676180
[[(2R,3S,5R)-5-[5-[(E)-3-aminoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;azane
CID 171991244
[[5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 172873777
[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-[5-[3-[[8-(methylamino)-8-oxooctanoyl]amino]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
CID 140673924
[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 10435781
[[(2R,3S,5R)-5-[4-amino-5-[(E)-3-[3-(2-aminoethyldisulfanyl)propanoylamino]prop-1-enyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 10283421
2-[4-(aminomethyl)phenyl]ethyl-[[[5-[2,4-dioxo-5-[(E)-3-(3-prop-2-ynoxypropanoylamino)prop-1-enyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyphosphinic acid
CID 58332774
[3-hydroxy-5-(5-hydroxy-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 22568782

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,5R)-5-[5-[(E)-3-[8-[(4-azido-2,3,5,6-tetrafluorobenzoyl)amino]octanoylamino]prop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[(2R,3S,5R)-5-[5-[(E)-3-[8-[(4-azido-2,3,5,6-tetrafluorobenzoyl)amino]octanoylamino]prop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 121487756) is [[(2R,3S,5R)-5-[5-[(E)-3-[8-[(4-azido-2,3,5,6-tetrafluorobenzoyl)amino]octanoylamino]prop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[(2R,3S,5R)-5-[5-[(E)-3-[8-[(4-azido-2,3,5,6-tetrafluorobenzoyl)amino]octanoylamino]prop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[(2R,3S,5R)-5-[5-[(E)-3-[8-[(4-azido-2,3,5,6-tetrafluorobenzoyl)amino]octanoylamino]prop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is [N-]=[N+]=Nc1c(F)c(F)c(C(=O)NCCCCCCCC(=O)NC/C=C/c2cn([C@H]3C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O3)c(=O)[nH]c2=O)c(F)c1F.
What is the InChIKey of [[(2R,3S,5R)-5-[5-[(E)-3-[8-[(4-azido-2,3,5,6-tetrafluorobenzoyl)amino]octanoylamino]prop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is WOAOUZWFWTYBSE-LRWZBVSRSA-N. The full InChI is InChI=1S/C27H34F4N7O16P3/c28-20-19(21(29)23(31)24(22(20)30)36-37-32)26(42)34-9-5-3-1-2-4-8-17(40)33-10-6-7-14-12-38(27(43)35-25(14)41)18-11-15(39)16(52-18)13-51-56(47,48)54-57(49,50)53-55(44,45)46/h6-7,12,15-16,18,39H,1-5,8-11,13H2,(H,33,40)(H,34,42)(H,47,48)(H,49,50)(H,35,41,43)(H2,44,45,46)/b7-6+/t15-,16+,18+/m0/s1.
What are the key properties of [[(2R,3S,5R)-5-[5-[(E)-3-[8-[(4-azido-2,3,5,6-tetrafluorobenzoyl)amino]octanoylamino]prop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[(2R,3S,5R)-5-[5-[(E)-3-[8-[(4-azido-2,3,5,6-tetrafluorobenzoyl)amino]octanoylamino]prop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 881.52 g/mol, XLogP of 2.93, 21 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3S,5R)-5-[5-[(E)-3-[8-[(4-azido-2,3,5,6-tetrafluorobenzoyl)amino]octanoylamino]prop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 121487756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).