1-[3-[2-[(2S)-1-amino-4-(2-hydroxy-5-methyl-6-oxo-1,2-dihydropyrimidin-3-yl)butan-2-yl]oxyethoxy]-2-(2-hydroxyethoxy)propyl]-5-methylpyrimidine-2,4-dione

C21H35N5O8 — CID 153022167

IUPAC1-[3-[2-[(2S)-1-amino-4-(2-hydroxy-5-methyl-6-oxo-1,2-dihydropyrimidin-3-yl)butan-2-yl]oxyethoxy]-2-(2-hydroxyethoxy)propyl]-5-methylpyrimidine-2,4-dione
SMILESCC1=CN(CC[C@@H](CN)OCCOCC(Cn2cc(C)c(=O)[nH]c2=O)OCCO)C(O)NC1=O
InChIInChI=1S/C21H35N5O8/c1-14-10-25(20(30)23-18(14)28)4-3-16(9-22)34-8-7-32-13-17(33-6-5-27)12-26-11-15(2)19(29)24-21(26)31/h10-11,16-17,20,27,30H,3-9,12-13,22H2,1-2H3,(H,23,28)(H,24,29,31)/t16-,17?,20?/m0/s1
InChIKeyVCDOHHILURNBQE-VXESANQCSA-N
MW485.54 g/mol
LogP-2.42
Rot. Bonds15

About 1-[3-[2-[(2S)-1-amino-4-(2-hydroxy-5-methyl-6-oxo-1,2-dihydropyrimidin-3-yl)butan-2-yl]oxyethoxy]-2-(2-hydroxyethoxy)propyl]-5-methylpyrimidine-2,4-dione

1-[3-[2-[(2S)-1-amino-4-(2-hydroxy-5-methyl-6-oxo-1,2-dihydropyrimidin-3-yl)butan-2-yl]oxyethoxy]-2-(2-hydroxyethoxy)propyl]-5-methylpyrimidine-2,4-dione (PubChem CID 153022167) has the molecular formula C21H35N5O8 and a molecular weight of 485.54 g/mol. Its IUPAC name is 1-[3-[2-[(2S)-1-amino-4-(2-hydroxy-5-methyl-6-oxo-1,2-dihydropyrimidin-3-yl)butan-2-yl]oxyethoxy]-2-(2-hydroxyethoxy)propyl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[3-[2-[(2S)-1-amino-4-(2-hydroxy-5-methyl-6-oxo-1,2-dihydropyrimidin-3-yl)butan-2-yl]oxyethoxy]-2-(2-hydroxyethoxy)propyl]-5-methylpyrimidine-2,4-dione
PubChem CID153022167
Molecular FormulaC21H35N5O8
Molecular Weight485.54 g/mol
Exact Mass485.25
IUPAC Name1-[3-[2-[(2S)-1-amino-4-(2-hydroxy-5-methyl-6-oxo-1,2-dihydropyrimidin-3-yl)butan-2-yl]oxyethoxy]-2-(2-hydroxyethoxy)propyl]-5-methylpyrimidine-2,4-dione
SMILESCC1=CN(CC[C@@H](CN)OCCOCC(Cn2cc(C)c(=O)[nH]c2=O)OCCO)C(O)NC1=O
InChIInChI=1S/C21H35N5O8/c1-14-10-25(20(30)23-18(14)28)4-3-16(9-22)34-8-7-32-13-17(33-6-5-27)12-26-11-15(2)19(29)24-21(26)31/h10-11,16-17,20,27,30H,3-9,12-13,22H2,1-2H3,(H,23,28)(H,24,29,31)/t16-,17?,20?/m0/s1
InChIKeyVCDOHHILURNBQE-VXESANQCSA-N
XLogP-2.42
TPSA181.37 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.54
LogP ≤ 5-2.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 1-[3-[2-[(2S)-1-amino-4-(2-hydroxy-5-methyl-6-oxo-1,2-dihydropyrimidin-3-yl)butan-2-yl]oxyethoxy]-2-(2-hydroxyethoxy)propyl]-5-methylpyrimidine-2,4-dione with MolForge

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Related Compounds

1-[4-amino-3-[2-[(2S)-2-(2-hydroxyethoxy)-4-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)butoxy]ethoxy]butyl]-5-methyl-1,3-diazinane-2,4-dione
CID 70910167
1-[(2R,3R)-2,3-dihydroxy-4-(5-methyl-2,4-dioxopyrimidin-1-yl)butyl]-5-methylpyrimidine-2,4-dione
CID 24752409
[2-methoxy-4-(5-methyl-2,4-dioxopyrimidin-1-yl)butyl] 2-aminoacetate
CID 153342480
1-[(2R)-2,4-dimethylhexyl]-5-methylpyrimidine-2,4-dione
CID 163296260
[(2R)-1-methoxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-1-oxopropan-2-yl]azanium
CID 7289782
[2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]-3-(phosphonomethoxy)propoxy]methylphosphonic acid
CID 23628543
1-[2-hydroxyethoxy(2H-triazol-4-yl)methyl]-5-methylpyrimidine-2,4-dione
CID 15067645
1-(2-hydroxyethoxymethyl)-5-methylpyrimidine-2,4-dione;2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methoxy]ethyl benzoate
CID 158075626
1-[(2R,3R)-2,3-dihydroxy-4-(5-methyl-2,4-dioxopyrimidin-1-yl)butyl]-5-methylpyrimidine-2,4-dione;methylsulfinylmethane;dihydrate
CID 139190226
ethyl (2R,3R)-2,3-dihydroxy-4-(5-methyl-2,4-dioxopyrimidin-1-yl)butanoate
CID 101070065
1-[[(1S,2R,4R)-2-hydroxy-4-(hydroxymethyl)cyclobutyl]methyl]-5-methylpyrimidine-2,4-dione
CID 11447810
1-[[(1S,3R)-2,2-difluoro-3-(3-hydroxypropyl)cyclopropyl]methyl]-5-methylpyrimidine-2,4-dione
CID 101334214

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[(2S)-1-amino-4-(2-hydroxy-5-methyl-6-oxo-1,2-dihydropyrimidin-3-yl)butan-2-yl]oxyethoxy]-2-(2-hydroxyethoxy)propyl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[3-[2-[(2S)-1-amino-4-(2-hydroxy-5-methyl-6-oxo-1,2-dihydropyrimidin-3-yl)butan-2-yl]oxyethoxy]-2-(2-hydroxyethoxy)propyl]-5-methylpyrimidine-2,4-dione (CID 153022167) is 1-[3-[2-[(2S)-1-amino-4-(2-hydroxy-5-methyl-6-oxo-1,2-dihydropyrimidin-3-yl)butan-2-yl]oxyethoxy]-2-(2-hydroxyethoxy)propyl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[3-[2-[(2S)-1-amino-4-(2-hydroxy-5-methyl-6-oxo-1,2-dihydropyrimidin-3-yl)butan-2-yl]oxyethoxy]-2-(2-hydroxyethoxy)propyl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[3-[2-[(2S)-1-amino-4-(2-hydroxy-5-methyl-6-oxo-1,2-dihydropyrimidin-3-yl)butan-2-yl]oxyethoxy]-2-(2-hydroxyethoxy)propyl]-5-methylpyrimidine-2,4-dione is CC1=CN(CC[C@@H](CN)OCCOCC(Cn2cc(C)c(=O)[nH]c2=O)OCCO)C(O)NC1=O.
What is the InChIKey of 1-[3-[2-[(2S)-1-amino-4-(2-hydroxy-5-methyl-6-oxo-1,2-dihydropyrimidin-3-yl)butan-2-yl]oxyethoxy]-2-(2-hydroxyethoxy)propyl]-5-methylpyrimidine-2,4-dione?
The InChIKey is VCDOHHILURNBQE-VXESANQCSA-N. The full InChI is InChI=1S/C21H35N5O8/c1-14-10-25(20(30)23-18(14)28)4-3-16(9-22)34-8-7-32-13-17(33-6-5-27)12-26-11-15(2)19(29)24-21(26)31/h10-11,16-17,20,27,30H,3-9,12-13,22H2,1-2H3,(H,23,28)(H,24,29,31)/t16-,17?,20?/m0/s1.
What are the key properties of 1-[3-[2-[(2S)-1-amino-4-(2-hydroxy-5-methyl-6-oxo-1,2-dihydropyrimidin-3-yl)butan-2-yl]oxyethoxy]-2-(2-hydroxyethoxy)propyl]-5-methylpyrimidine-2,4-dione?
1-[3-[2-[(2S)-1-amino-4-(2-hydroxy-5-methyl-6-oxo-1,2-dihydropyrimidin-3-yl)butan-2-yl]oxyethoxy]-2-(2-hydroxyethoxy)propyl]-5-methylpyrimidine-2,4-dione has a molecular weight of 485.54 g/mol, XLogP of -2.42, 15 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[(2S)-1-amino-4-(2-hydroxy-5-methyl-6-oxo-1,2-dihydropyrimidin-3-yl)butan-2-yl]oxyethoxy]-2-(2-hydroxyethoxy)propyl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 153022167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).