methyl (2S)-2-[[[(2R,5R)-5-ethynyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-5-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C22H24N3O8P — CID 177261345

IUPACmethyl (2S)-2-[[[(2R,5R)-5-ethynyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-5-yl]methoxy-phenoxyphosphoryl]amino]propanoate
SMILESC#C[C@@]1(CO[P@](=O)(N[C@@H](C)C(=O)OC)Oc2ccccc2)C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1
InChIInChI=1S/C22H24N3O8P/c1-5-22(12-11-18(32-22)25-13-15(2)19(26)23-21(25)28)14-31-34(29,24-16(3)20(27)30-4)33-17-9-7-6-8-10-17/h1,6-13,16,18H,14H2,2-4H3,(H,24,29)(H,23,26,28)/t16-,18+,22-,34+/m0/s1
InChIKeyTYOHRRZHMLCHNM-SKUYACRGSA-N
MW489.42 g/mol
LogP1.66
Rot. Bonds9

About methyl (2S)-2-[[[(2R,5R)-5-ethynyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-5-yl]methoxy-phenoxyphosphoryl]amino]propanoate

methyl (2S)-2-[[[(2R,5R)-5-ethynyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-5-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 177261345) has the molecular formula C22H24N3O8P and a molecular weight of 489.42 g/mol. Its IUPAC name is methyl (2S)-2-[[[(2R,5R)-5-ethynyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-5-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[[(2R,5R)-5-ethynyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-5-yl]methoxy-phenoxyphosphoryl]amino]propanoate
PubChem CID177261345
Molecular FormulaC22H24N3O8P
Molecular Weight489.42 g/mol
Exact Mass489.13
IUPAC Namemethyl (2S)-2-[[[(2R,5R)-5-ethynyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-5-yl]methoxy-phenoxyphosphoryl]amino]propanoate
SMILESC#C[C@@]1(CO[P@](=O)(N[C@@H](C)C(=O)OC)Oc2ccccc2)C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1
InChIInChI=1S/C22H24N3O8P/c1-5-22(12-11-18(32-22)25-13-15(2)19(26)23-21(25)28)14-31-34(29,24-16(3)20(27)30-4)33-17-9-7-6-8-10-17/h1,6-13,16,18H,14H2,2-4H3,(H,24,29)(H,23,26,28)/t16-,18+,22-,34+/m0/s1
InChIKeyTYOHRRZHMLCHNM-SKUYACRGSA-N
XLogP1.66
TPSA137.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.42
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-[[[(2R,5R)-5-ethynyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-5-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 170368499
methyl (2S)-2-[[(4-bromophenoxy)-[[(2R,5R)-5-ethynyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-5-yl]methoxy]phosphoryl]amino]propanoate
CID 177261331
benzyl (2S)-2-[[[(2R,5R)-5-ethynyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-5-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate
CID 177261315
[(2R,5R)-5-ethynyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-5-yl]methyl diphenyl phosphate
CID 177261327
[5-ethynyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-5-yl]methyl 4-phenylbenzoate
CID 123191528
methyl 2-[[[(3R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 59847729
methyl 2-[[[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 20662332
acetylene;methyl 2-[[(4-bromophenoxy)-[[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]amino]propanoate
CID 169257159
propan-2-yl 2-[[[(2R,5R)-5-ethynyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-5-yl]methoxy-[(2-methyl-1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]-2-methylpropanoate
CID 169257177
methyl (2S)-2-[[(4-bromophenoxy)-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]amino]propanoate
CID 56590083
benzyl (2S)-2-[[[(2R,5S)-5-methyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-5-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate
CID 169257096
1-[(2S,5R)-5-ethynyl-5-(hydroxymethyl)-2H-furan-2-yl]-5-methylpyrimidine-2,4-dione
CID 86647242

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[[(2R,5R)-5-ethynyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-5-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[[(2R,5R)-5-ethynyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-5-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 177261345) is methyl (2S)-2-[[[(2R,5R)-5-ethynyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-5-yl]methoxy-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[[(2R,5R)-5-ethynyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-5-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[[(2R,5R)-5-ethynyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-5-yl]methoxy-phenoxyphosphoryl]amino]propanoate is C#C[C@@]1(CO[P@](=O)(N[C@@H](C)C(=O)OC)Oc2ccccc2)C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1.
What is the InChIKey of methyl (2S)-2-[[[(2R,5R)-5-ethynyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-5-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The InChIKey is TYOHRRZHMLCHNM-SKUYACRGSA-N. The full InChI is InChI=1S/C22H24N3O8P/c1-5-22(12-11-18(32-22)25-13-15(2)19(26)23-21(25)28)14-31-34(29,24-16(3)20(27)30-4)33-17-9-7-6-8-10-17/h1,6-13,16,18H,14H2,2-4H3,(H,24,29)(H,23,26,28)/t16-,18+,22-,34+/m0/s1.
What are the key properties of methyl (2S)-2-[[[(2R,5R)-5-ethynyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-5-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
methyl (2S)-2-[[[(2R,5R)-5-ethynyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-5-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 489.42 g/mol, XLogP of 1.66, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[[(2R,5R)-5-ethynyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-5-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 177261345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).