2-methylpropyl (2S)-2-[[(4aS,6S,7R,7aS)-7-fluoro-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate

C17H25FN3O8P — CID 166135553

IUPAC2-methylpropyl (2S)-2-[[(4aS,6S,7R,7aS)-7-fluoro-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate
SMILESCc1cn([C@H]2O[C@H]3COP(=O)(N[C@@H](C)C(=O)OCC(C)C)O[C@@H]3[C@H]2F)c(=O)[nH]c1=O
InChIInChI=1S/C17H25FN3O8P/c1-8(2)6-26-16(23)10(4)20-30(25)27-7-11-13(29-30)12(18)15(28-11)21-5-9(3)14(22)19-17(21)24/h5,8,10-13,15H,6-7H2,1-4H3,(H,20,25)(H,19,22,24)/t10-,11-,12+,13-,15-,30?/m0/s1
InChIKeyNEICYBANWQIZSP-QFNRJJKLSA-N
MW449.37 g/mol
LogP0.78
Rot. Bonds6

About 2-methylpropyl (2S)-2-[[(4aS,6S,7R,7aS)-7-fluoro-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate

2-methylpropyl (2S)-2-[[(4aS,6S,7R,7aS)-7-fluoro-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate (PubChem CID 166135553) has the molecular formula C17H25FN3O8P and a molecular weight of 449.37 g/mol. Its IUPAC name is 2-methylpropyl (2S)-2-[[(4aS,6S,7R,7aS)-7-fluoro-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate.

Molecular Properties

Compound Name2-methylpropyl (2S)-2-[[(4aS,6S,7R,7aS)-7-fluoro-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate
PubChem CID166135553
Molecular FormulaC17H25FN3O8P
Molecular Weight449.37 g/mol
Exact Mass449.14
IUPAC Name2-methylpropyl (2S)-2-[[(4aS,6S,7R,7aS)-7-fluoro-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate
SMILESCc1cn([C@H]2O[C@H]3COP(=O)(N[C@@H](C)C(=O)OCC(C)C)O[C@@H]3[C@H]2F)c(=O)[nH]c1=O
InChIInChI=1S/C17H25FN3O8P/c1-8(2)6-26-16(23)10(4)20-30(25)27-7-11-13(29-30)12(18)15(28-11)21-5-9(3)14(22)19-17(21)24/h5,8,10-13,15H,6-7H2,1-4H3,(H,20,25)(H,19,22,24)/t10-,11-,12+,13-,15-,30?/m0/s1
InChIKeyNEICYBANWQIZSP-QFNRJJKLSA-N
XLogP0.78
TPSA137.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.37
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-methylpropyl (2S)-2-[[(4aS,6S,7R,7aS)-7-fluoro-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate with MolForge

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Related Compounds

1-[(4aS,6S,7R,7aS)-7-fluoro-2-[[2-(methoxymethyl)phenyl]methoxy]-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-methylpyrimidine-2,4-dione
CID 166135534
ethyl (2R)-4-[[(2S,4aS,6S,7aR)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate
CID 134534447
ethyl (2R)-4-[[(2R,4aS,6S,7aR)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate
CID 150313215
(1S,9S,11R,14S,17R)-17-fluoro-9-methyl-16-(5-methyl-2,4-dioxopyrimidin-1-yl)-11-oxo-11-phenoxy-2,7,12,15-tetraoxa-10-aza-11λ5-phosphabicyclo[12.3.0]heptadecane-3,8-dione
CID 134414833
butyl 2-[[2-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-6-oxo-2,3,3a,4,8,8a-hexahydrofuro[2,3-e][1,3,2]dioxaphosphepin-6-yl]amino]propanoate
CID 123672974
1-[(2S,4R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 166157772
1-[(2R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 163573079
2-methylpropyl (2R)-2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate
CID 72548500
1-[(2R,3R,4R,5S)-4-(aminomethyl)-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 5273626
propan-2-yl 2-[[2-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-6-oxo-2,3,3a,4,8,8a-hexahydrofuro[2,3-e][1,3,2]dioxaphosphepin-6-yl]amino]propanoate
CID 123855042
[(2R,3R,4S,5R)-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 503020
1-[(2R,3R,4R)-3-amino-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 139122475

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (2S)-2-[[(4aS,6S,7R,7aS)-7-fluoro-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate?
The IUPAC name of 2-methylpropyl (2S)-2-[[(4aS,6S,7R,7aS)-7-fluoro-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate (CID 166135553) is 2-methylpropyl (2S)-2-[[(4aS,6S,7R,7aS)-7-fluoro-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate.
What is the SMILES notation for 2-methylpropyl (2S)-2-[[(4aS,6S,7R,7aS)-7-fluoro-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate?
The canonical SMILES for 2-methylpropyl (2S)-2-[[(4aS,6S,7R,7aS)-7-fluoro-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate is Cc1cn([C@H]2O[C@H]3COP(=O)(N[C@@H](C)C(=O)OCC(C)C)O[C@@H]3[C@H]2F)c(=O)[nH]c1=O.
What is the InChIKey of 2-methylpropyl (2S)-2-[[(4aS,6S,7R,7aS)-7-fluoro-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate?
The InChIKey is NEICYBANWQIZSP-QFNRJJKLSA-N. The full InChI is InChI=1S/C17H25FN3O8P/c1-8(2)6-26-16(23)10(4)20-30(25)27-7-11-13(29-30)12(18)15(28-11)21-5-9(3)14(22)19-17(21)24/h5,8,10-13,15H,6-7H2,1-4H3,(H,20,25)(H,19,22,24)/t10-,11-,12+,13-,15-,30?/m0/s1.
What are the key properties of 2-methylpropyl (2S)-2-[[(4aS,6S,7R,7aS)-7-fluoro-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate?
2-methylpropyl (2S)-2-[[(4aS,6S,7R,7aS)-7-fluoro-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate has a molecular weight of 449.37 g/mol, XLogP of 0.78, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl (2S)-2-[[(4aS,6S,7R,7aS)-7-fluoro-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate is sourced from PubChem (CID 166135553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).