[(2S)-1-[[(2S)-1-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]azanium chloride

C24H33ClN4O9 — CID 10840529

IUPAC[(2S)-1-[[(2S)-1-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]azanium chloride
SMILESCC(C)[C@H]([NH3+])C(=O)N[C@@H](COCc1ccccc1)C(=O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O.[Cl-]
InChIInChI=1S/C24H32N4O9.ClH/c1-13(2)18(25)21(32)26-15(11-35-10-14-6-4-3-5-7-14)23(33)36-12-16-19(30)20(31)22(37-16)28-9-8-17(29)27-24(28)34;/h3-9,13,15-16,18-20,22,30-31H,10-12,25H2,1-2H3,(H,26,32)(H,27,29,34);1H/t15-,16+,18-,19+,20+,22+;/m0./s1
InChIKeyVMADOISLYRDOLM-HFVMKGAPSA-N
MW557.00 g/mol
LogP-5.33
Rot. Bonds11

About [(2S)-1-[[(2S)-1-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]azanium chloride

[(2S)-1-[[(2S)-1-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]azanium chloride (PubChem CID 10840529) has the molecular formula C24H33ClN4O9 and a molecular weight of 557.00 g/mol. Its IUPAC name is [(2S)-1-[[(2S)-1-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]azanium chloride.

Molecular Properties

Compound Name[(2S)-1-[[(2S)-1-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]azanium chloride
PubChem CID10840529
Molecular FormulaC24H33ClN4O9
Molecular Weight557.00 g/mol
Exact Mass556.19
IUPAC Name[(2S)-1-[[(2S)-1-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]azanium chloride
SMILESCC(C)[C@H]([NH3+])C(=O)N[C@@H](COCc1ccccc1)C(=O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O.[Cl-]
InChIInChI=1S/C24H32N4O9.ClH/c1-13(2)18(25)21(32)26-15(11-35-10-14-6-4-3-5-7-14)23(33)36-12-16-19(30)20(31)22(37-16)28-9-8-17(29)27-24(28)34;/h3-9,13,15-16,18-20,22,30-31H,10-12,25H2,1-2H3,(H,26,32)(H,27,29,34);1H/t15-,16+,18-,19+,20+,22+;/m0./s1
InChIKeyVMADOISLYRDOLM-HFVMKGAPSA-N
XLogP-5.33
TPSA196.82 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.00
LogP ≤ 5-5.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze [(2S)-1-[[(2S)-1-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]azanium chloride with MolForge

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Related Compounds

[(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
1-[(2R,3R,4S,5R)-5-[(benzylamino)oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 54170730
[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-bromoacetate
CID 3082267
[(2S,3R,4R,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl carbamate
CID 124680568
benzyl [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate
CID 11799341
[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 677806
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(methylsulfanylmethoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 22899191
[(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
[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-methylprop-2-enoate
CID 101006549
1-[(2S,5S)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 57303965
1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 68666642
[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hexadecanoate
CID 11179160

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(2S)-1-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]azanium chloride?
The IUPAC name of [(2S)-1-[[(2S)-1-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]azanium chloride (CID 10840529) is [(2S)-1-[[(2S)-1-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]azanium chloride.
What is the SMILES notation for [(2S)-1-[[(2S)-1-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]azanium chloride?
The canonical SMILES for [(2S)-1-[[(2S)-1-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]azanium chloride is CC(C)[C@H]([NH3+])C(=O)N[C@@H](COCc1ccccc1)C(=O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O.[Cl-].
What is the InChIKey of [(2S)-1-[[(2S)-1-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]azanium chloride?
The InChIKey is VMADOISLYRDOLM-HFVMKGAPSA-N. The full InChI is InChI=1S/C24H32N4O9.ClH/c1-13(2)18(25)21(32)26-15(11-35-10-14-6-4-3-5-7-14)23(33)36-12-16-19(30)20(31)22(37-16)28-9-8-17(29)27-24(28)34;/h3-9,13,15-16,18-20,22,30-31H,10-12,25H2,1-2H3,(H,26,32)(H,27,29,34);1H/t15-,16+,18-,19+,20+,22+;/m0./s1.
What are the key properties of [(2S)-1-[[(2S)-1-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]azanium chloride?
[(2S)-1-[[(2S)-1-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]azanium chloride has a molecular weight of 557.00 g/mol, XLogP of -5.33, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(2S)-1-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]azanium chloride is sourced from PubChem (CID 10840529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).