2-ethylbutyl (2S)-2-[[[(1R)-1-[(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]prop-2-enoxy]-phenoxyphosphoryl]amino]propanoate

C26H35FN3O9P — CID 170689145

IUPAC2-ethylbutyl (2S)-2-[[[(1R)-1-[(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]prop-2-enoxy]-phenoxyphosphoryl]amino]propanoate
SMILESC=C[C@@H](O[P@@](=O)(N[C@@H](C)C(=O)OCC(CC)CC)Oc1ccccc1)[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)CC1O
InChIInChI=1S/C26H35FN3O9P/c1-5-17(6-2)15-36-25(33)16(4)29-40(35,38-18-11-9-8-10-12-18)39-21(7-3)23-20(31)13-22(37-23)30-14-19(27)24(32)28-26(30)34/h7-12,14,16-17,20-23,31H,3,5-6,13,15H2,1-2,4H3,(H,29,35)(H,28,32,34)/t16-,20?,21+,22+,23-,40+/m0/s1
InChIKeyCFXYTZMFPWCRRP-KGTGMAOUSA-N
MW583.55 g/mol
LogP3.04
Rot. Bonds14

About 2-ethylbutyl (2S)-2-[[[(1R)-1-[(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]prop-2-enoxy]-phenoxyphosphoryl]amino]propanoate

2-ethylbutyl (2S)-2-[[[(1R)-1-[(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]prop-2-enoxy]-phenoxyphosphoryl]amino]propanoate (PubChem CID 170689145) has the molecular formula C26H35FN3O9P and a molecular weight of 583.55 g/mol. Its IUPAC name is 2-ethylbutyl (2S)-2-[[[(1R)-1-[(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]prop-2-enoxy]-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Name2-ethylbutyl (2S)-2-[[[(1R)-1-[(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]prop-2-enoxy]-phenoxyphosphoryl]amino]propanoate
PubChem CID170689145
Molecular FormulaC26H35FN3O9P
Molecular Weight583.55 g/mol
Exact Mass583.21
IUPAC Name2-ethylbutyl (2S)-2-[[[(1R)-1-[(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]prop-2-enoxy]-phenoxyphosphoryl]amino]propanoate
SMILESC=C[C@@H](O[P@@](=O)(N[C@@H](C)C(=O)OCC(CC)CC)Oc1ccccc1)[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)CC1O
InChIInChI=1S/C26H35FN3O9P/c1-5-17(6-2)15-36-25(33)16(4)29-40(35,38-18-11-9-8-10-12-18)39-21(7-3)23-20(31)13-22(37-23)30-14-19(27)24(32)28-26(30)34/h7-12,14,16-17,20-23,31H,3,5-6,13,15H2,1-2,4H3,(H,29,35)(H,28,32,34)/t16-,20?,21+,22+,23-,40+/m0/s1
InChIKeyCFXYTZMFPWCRRP-KGTGMAOUSA-N
XLogP3.04
TPSA158.18 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.55
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-ethylbutyl (2S)-2-[[[(1R)-1-[(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]prop-2-enoxy]-phenoxyphosphoryl]amino]propanoate with MolForge

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Related Compounds

2-ethylbutyl (2S)-2-[[[1-[(2S,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]cyclopropyl]oxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 162744227
benzyl (2S)-2-[[[(1S)-2,2-difluoro-1-[(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]ethoxy]-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 170689050
propan-2-yl (2S)-2-[[naphthalen-1-yloxy-[(1S)-2,2,2-trifluoro-1-[(2S,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]ethoxy]phosphoryl]amino]propanoate
CID 162744404
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
ethyl 2-[[[(2R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate
CID 118199101
5-fluoro-1-[(2R,5R)-4-hydroxy-5-propan-2-yloxolan-2-yl]pyrimidine-2,4-dione
CID 162705739
propan-2-yl (2S)-2-[[[(1R)-1-[(2S,4R,5R)-4-fluoro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]ethoxy]-phenoxyphosphoryl]amino]propanoate
CID 130426046
propan-2-yl (2S)-2-[[[(1R)-1-[(2S,4R,5R)-4-chloro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]ethoxy]-phenoxyphosphoryl]amino]propanoate
CID 130425993
benzyl 2-[[[5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 91554528
propan-2-yl (2R)-2-[[[(2R,3S)-4-ethyl-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 166922759
methyl (2S)-2-[[[(2R,3S,5R)-3-hydroxy-5-[5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 134141072

Frequently Asked Questions

What is the IUPAC name of 2-ethylbutyl (2S)-2-[[[(1R)-1-[(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]prop-2-enoxy]-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of 2-ethylbutyl (2S)-2-[[[(1R)-1-[(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]prop-2-enoxy]-phenoxyphosphoryl]amino]propanoate (CID 170689145) is 2-ethylbutyl (2S)-2-[[[(1R)-1-[(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]prop-2-enoxy]-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for 2-ethylbutyl (2S)-2-[[[(1R)-1-[(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]prop-2-enoxy]-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for 2-ethylbutyl (2S)-2-[[[(1R)-1-[(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]prop-2-enoxy]-phenoxyphosphoryl]amino]propanoate is C=C[C@@H](O[P@@](=O)(N[C@@H](C)C(=O)OCC(CC)CC)Oc1ccccc1)[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)CC1O.
What is the InChIKey of 2-ethylbutyl (2S)-2-[[[(1R)-1-[(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]prop-2-enoxy]-phenoxyphosphoryl]amino]propanoate?
The InChIKey is CFXYTZMFPWCRRP-KGTGMAOUSA-N. The full InChI is InChI=1S/C26H35FN3O9P/c1-5-17(6-2)15-36-25(33)16(4)29-40(35,38-18-11-9-8-10-12-18)39-21(7-3)23-20(31)13-22(37-23)30-14-19(27)24(32)28-26(30)34/h7-12,14,16-17,20-23,31H,3,5-6,13,15H2,1-2,4H3,(H,29,35)(H,28,32,34)/t16-,20?,21+,22+,23-,40+/m0/s1.
What are the key properties of 2-ethylbutyl (2S)-2-[[[(1R)-1-[(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]prop-2-enoxy]-phenoxyphosphoryl]amino]propanoate?
2-ethylbutyl (2S)-2-[[[(1R)-1-[(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]prop-2-enoxy]-phenoxyphosphoryl]amino]propanoate has a molecular weight of 583.55 g/mol, XLogP of 3.04, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylbutyl (2S)-2-[[[(1R)-1-[(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]prop-2-enoxy]-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 170689145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).