[(3aR,4R,6R,6aR)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate

C25H30FN3O9 — CID 13134888

IUPAC[(3aR,4R,6R,6aR)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C25H30FN3O9/c1-13(2)17(27-24(33)35-11-14-8-6-5-7-9-14)22(31)34-12-16-18-19(38-25(3,4)37-18)21(36-16)29-10-15(26)20(30)28-23(29)32/h5-10,13,16-19,21H,11-12H2,1-4H3,(H,27,33)(H,28,30,32)/t16-,17+,18-,19-,21-/m1/s1
InChIKeyIDPVQWDDFZXYAS-TWHPPBISSA-N
MW535.53 g/mol
LogP1.59
Rot. Bonds8

About [(3aR,4R,6R,6aR)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate

[(3aR,4R,6R,6aR)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate (PubChem CID 13134888) has the molecular formula C25H30FN3O9 and a molecular weight of 535.53 g/mol. Its IUPAC name is [(3aR,4R,6R,6aR)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Name[(3aR,4R,6R,6aR)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
PubChem CID13134888
Molecular FormulaC25H30FN3O9
Molecular Weight535.53 g/mol
Exact Mass535.20
IUPAC Name[(3aR,4R,6R,6aR)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C25H30FN3O9/c1-13(2)17(27-24(33)35-11-14-8-6-5-7-9-14)22(31)34-12-16-18-19(38-25(3,4)37-18)21(36-16)29-10-15(26)20(30)28-23(29)32/h5-10,13,16-19,21H,11-12H2,1-4H3,(H,27,33)(H,28,30,32)/t16-,17+,18-,19-,21-/m1/s1
InChIKeyIDPVQWDDFZXYAS-TWHPPBISSA-N
XLogP1.59
TPSA147.18 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.53
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze [(3aR,4R,6R,6aR)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate with MolForge

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Related Compounds

[(2R,3S,4R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 13134890
[(2R,3S,4R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate
CID 14153509
[(3aR,4R,6R,6aR)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl (2S)-2-amino-3-methylbutanoate;hydrochloride
CID 22821026
2-O-[[(3aR,4R,6R,6aR)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl] 1-O-benzyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 22821016
[(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
CID 10415420
[(2S,3S)-3-(2-phenylethyl)oxiran-2-yl]methyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 11112385
1-[(3aS,4S,6R,7R,7aS)-7-hydroxy-6-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-5-fluoropyrimidine-2,4-dione
CID 102312110
[(2R,3S,4R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoate;dihydrochloride
CID 18637341
1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-[[benzyl(methyl)amino]methyl]pyrimidine-2,4-dione
CID 10916740
2-O-[[(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl] 1-O-benzyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 25421331
[(2R,3S,4R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S,3S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylpentanoate;dihydrochloride
CID 18637335
[(1S)-1-[(4R,5R)-2,2-dimethyl-5-[(1S)-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxy-2-phenylethyl]-1,3-dioxolan-4-yl]-2-phenylethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 54310583

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6R,6aR)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
The IUPAC name of [(3aR,4R,6R,6aR)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate (CID 13134888) is [(3aR,4R,6R,6aR)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate.
What is the SMILES notation for [(3aR,4R,6R,6aR)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
The canonical SMILES for [(3aR,4R,6R,6aR)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate is CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of [(3aR,4R,6R,6aR)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
The InChIKey is IDPVQWDDFZXYAS-TWHPPBISSA-N. The full InChI is InChI=1S/C25H30FN3O9/c1-13(2)17(27-24(33)35-11-14-8-6-5-7-9-14)22(31)34-12-16-18-19(38-25(3,4)37-18)21(36-16)29-10-15(26)20(30)28-23(29)32/h5-10,13,16-19,21H,11-12H2,1-4H3,(H,27,33)(H,28,30,32)/t16-,17+,18-,19-,21-/m1/s1.
What are the key properties of [(3aR,4R,6R,6aR)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
[(3aR,4R,6R,6aR)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate has a molecular weight of 535.53 g/mol, XLogP of 1.59, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,6R,6aR)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 13134888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).