benzyl (2S)-2-[[[(2R,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-methoxyphosphoryl]amino]propanoate

C21H27FN3O8P — CID 90675660

IUPACbenzyl (2S)-2-[[[(2R,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-methoxyphosphoryl]amino]propanoate
SMILESCOP(=O)(N[C@@H](C)C(=O)OCc1ccccc1)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1F
InChIInChI=1S/C21H27FN3O8P/c1-13-10-25(21(28)23-19(13)26)18-9-16(22)17(33-18)12-32-34(29,30-3)24-14(2)20(27)31-11-15-7-5-4-6-8-15/h4-8,10,14,16-18H,9,11-12H2,1-3H3,(H,24,29)(H,23,26,28)/t14-,16-,17+,18+,34?/m0/s1
InChIKeyFAGBZOSWRMDBHD-XYRWOLAHSA-N
MW499.43 g/mol
LogP1.96
Rot. Bonds10

About benzyl (2S)-2-[[[(2R,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-methoxyphosphoryl]amino]propanoate

benzyl (2S)-2-[[[(2R,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-methoxyphosphoryl]amino]propanoate (PubChem CID 90675660) has the molecular formula C21H27FN3O8P and a molecular weight of 499.43 g/mol. Its IUPAC name is benzyl (2S)-2-[[[(2R,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-methoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[[(2R,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-methoxyphosphoryl]amino]propanoate
PubChem CID90675660
Molecular FormulaC21H27FN3O8P
Molecular Weight499.43 g/mol
Exact Mass499.15
IUPAC Namebenzyl (2S)-2-[[[(2R,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-methoxyphosphoryl]amino]propanoate
SMILESCOP(=O)(N[C@@H](C)C(=O)OCc1ccccc1)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1F
InChIInChI=1S/C21H27FN3O8P/c1-13-10-25(21(28)23-19(13)26)18-9-16(22)17(33-18)12-32-34(29,30-3)24-14(2)20(27)31-11-15-7-5-4-6-8-15/h4-8,10,14,16-18H,9,11-12H2,1-3H3,(H,24,29)(H,23,26,28)/t14-,16-,17+,18+,34?/m0/s1
InChIKeyFAGBZOSWRMDBHD-XYRWOLAHSA-N
XLogP1.96
TPSA137.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.43
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[[(2R,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-methoxyphosphoryl]amino]propanoate?
The IUPAC name of benzyl (2S)-2-[[[(2R,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-methoxyphosphoryl]amino]propanoate (CID 90675660) is benzyl (2S)-2-[[[(2R,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-methoxyphosphoryl]amino]propanoate.
What is the SMILES notation for benzyl (2S)-2-[[[(2R,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-methoxyphosphoryl]amino]propanoate?
The canonical SMILES for benzyl (2S)-2-[[[(2R,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-methoxyphosphoryl]amino]propanoate is COP(=O)(N[C@@H](C)C(=O)OCc1ccccc1)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1F.
What is the InChIKey of benzyl (2S)-2-[[[(2R,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-methoxyphosphoryl]amino]propanoate?
The InChIKey is FAGBZOSWRMDBHD-XYRWOLAHSA-N. The full InChI is InChI=1S/C21H27FN3O8P/c1-13-10-25(21(28)23-19(13)26)18-9-16(22)17(33-18)12-32-34(29,30-3)24-14(2)20(27)31-11-15-7-5-4-6-8-15/h4-8,10,14,16-18H,9,11-12H2,1-3H3,(H,24,29)(H,23,26,28)/t14-,16-,17+,18+,34?/m0/s1.
What are the key properties of benzyl (2S)-2-[[[(2R,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-methoxyphosphoryl]amino]propanoate?
benzyl (2S)-2-[[[(2R,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-methoxyphosphoryl]amino]propanoate has a molecular weight of 499.43 g/mol, XLogP of 1.96, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[[(2R,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-methoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 90675660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).