[2-[(2-amino-3-methylbutanoyl)oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl] 2,3-dimethylbutanoate

C20H32N4O6 — CID 21149125

IUPAC[2-[(2-amino-3-methylbutanoyl)oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl] 2,3-dimethylbutanoate
SMILESCC(C)C(C)C(=O)OC1CC(n2ccc(N)nc2=O)OC1COC(=O)C(N)C(C)C
InChIInChI=1S/C20H32N4O6/c1-10(2)12(5)18(25)30-13-8-16(24-7-6-15(21)23-20(24)27)29-14(13)9-28-19(26)17(22)11(3)4/h6-7,10-14,16-17H,8-9,22H2,1-5H3,(H2,21,23,27)
InChIKeyHJQJTMVTEZZSCX-UHFFFAOYSA-N
MW424.50 g/mol
LogP0.84
Rot. Bonds8

About [2-[(2-amino-3-methylbutanoyl)oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl] 2,3-dimethylbutanoate

[2-[(2-amino-3-methylbutanoyl)oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl] 2,3-dimethylbutanoate (PubChem CID 21149125) has the molecular formula C20H32N4O6 and a molecular weight of 424.50 g/mol. Its IUPAC name is [2-[(2-amino-3-methylbutanoyl)oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl] 2,3-dimethylbutanoate.

Molecular Properties

Compound Name[2-[(2-amino-3-methylbutanoyl)oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl] 2,3-dimethylbutanoate
PubChem CID21149125
Molecular FormulaC20H32N4O6
Molecular Weight424.50 g/mol
Exact Mass424.23
IUPAC Name[2-[(2-amino-3-methylbutanoyl)oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl] 2,3-dimethylbutanoate
SMILESCC(C)C(C)C(=O)OC1CC(n2ccc(N)nc2=O)OC1COC(=O)C(N)C(C)C
InChIInChI=1S/C20H32N4O6/c1-10(2)12(5)18(25)30-13-8-16(24-7-6-15(21)23-20(24)27)29-14(13)9-28-19(26)17(22)11(3)4/h6-7,10-14,16-17H,8-9,22H2,1-5H3,(H2,21,23,27)
InChIKeyHJQJTMVTEZZSCX-UHFFFAOYSA-N
XLogP0.84
TPSA148.76 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

[(2R,3R,5R)-3-(2-amino-3-methylbutanoyl)oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl 2-amino-3-methylbutanoate
CID 10113181
[(2S,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3-(3-methylbutanoyloxy)oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
CID 142102652
[(2S,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
CID 59909231
[(3S,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 2-amino-3-methylbutanoate
CID 58597107
[(2R,5R)-3-acetyloxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 57128979
[1-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-(hydroxymethyl)oxolan-2-yl]methoxy]-1-oxopropan-2-yl] 2-amino-3-methylbutanoate
CID 59553002
[1-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-(hydroxymethyl)oxolan-2-yl]methoxy]-1-oxopropan-2-yl] 2-amino-3-methylbutanoate;hydrochloride
CID 143254228
[4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl 2-amino-3-methylbutanoate
CID 59035728
[(4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
CID 158417076
[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-amino-3-methylbutanoate
CID 90813487
[5-(4-amino-2-oxopyrimidin-1-yl)-3-octanoyloxyoxolan-2-yl]methyl octanoate
CID 142834334
4-amino-1-[(2R,4S,5R)-5-ethyl-4-methoxyoxolan-2-yl]pyrimidin-2-one
CID 58332720

Frequently Asked Questions

What is the IUPAC name of [2-[(2-amino-3-methylbutanoyl)oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl] 2,3-dimethylbutanoate?
The IUPAC name of [2-[(2-amino-3-methylbutanoyl)oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl] 2,3-dimethylbutanoate (CID 21149125) is [2-[(2-amino-3-methylbutanoyl)oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl] 2,3-dimethylbutanoate.
What is the SMILES notation for [2-[(2-amino-3-methylbutanoyl)oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl] 2,3-dimethylbutanoate?
The canonical SMILES for [2-[(2-amino-3-methylbutanoyl)oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl] 2,3-dimethylbutanoate is CC(C)C(C)C(=O)OC1CC(n2ccc(N)nc2=O)OC1COC(=O)C(N)C(C)C.
What is the InChIKey of [2-[(2-amino-3-methylbutanoyl)oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl] 2,3-dimethylbutanoate?
The InChIKey is HJQJTMVTEZZSCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O6/c1-10(2)12(5)18(25)30-13-8-16(24-7-6-15(21)23-20(24)27)29-14(13)9-28-19(26)17(22)11(3)4/h6-7,10-14,16-17H,8-9,22H2,1-5H3,(H2,21,23,27).
What are the key properties of [2-[(2-amino-3-methylbutanoyl)oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl] 2,3-dimethylbutanoate?
[2-[(2-amino-3-methylbutanoyl)oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl] 2,3-dimethylbutanoate has a molecular weight of 424.50 g/mol, XLogP of 0.84, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-amino-3-methylbutanoyl)oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl] 2,3-dimethylbutanoate is sourced from PubChem (CID 21149125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).