[(2S,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3-(3-methylbutanoyloxy)oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate

C19H30N4O6 — CID 142102652

IUPAC[(2S,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3-(3-methylbutanoyloxy)oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
SMILESCC(C)CC(=O)OC1C[C@@H](n2ccc(N)nc2=O)O[C@H]1COC(=O)[C@@H](N)C(C)C
InChIInChI=1S/C19H30N4O6/c1-10(2)7-16(24)29-12-8-15(23-6-5-14(20)22-19(23)26)28-13(12)9-27-18(25)17(21)11(3)4/h5-6,10-13,15,17H,7-9,21H2,1-4H3,(H2,20,22,26)/t12?,13-,15-,17-/m0/s1
InChIKeyJSKMDMLZLNFDCU-UMQYDASDSA-N
MW410.47 g/mol
LogP0.60
Rot. Bonds8

About [(2S,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3-(3-methylbutanoyloxy)oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate

[(2S,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3-(3-methylbutanoyloxy)oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate (PubChem CID 142102652) has the molecular formula C19H30N4O6 and a molecular weight of 410.47 g/mol. Its IUPAC name is [(2S,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3-(3-methylbutanoyloxy)oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate.

Molecular Properties

Compound Name[(2S,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3-(3-methylbutanoyloxy)oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
PubChem CID142102652
Molecular FormulaC19H30N4O6
Molecular Weight410.47 g/mol
Exact Mass410.22
IUPAC Name[(2S,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3-(3-methylbutanoyloxy)oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
SMILESCC(C)CC(=O)OC1C[C@@H](n2ccc(N)nc2=O)O[C@H]1COC(=O)[C@@H](N)C(C)C
InChIInChI=1S/C19H30N4O6/c1-10(2)7-16(24)29-12-8-15(23-6-5-14(20)22-19(23)26)28-13(12)9-27-18(25)17(21)11(3)4/h5-6,10-13,15,17H,7-9,21H2,1-4H3,(H2,20,22,26)/t12?,13-,15-,17-/m0/s1
InChIKeyJSKMDMLZLNFDCU-UMQYDASDSA-N
XLogP0.60
TPSA148.76 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 50.60
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
[2-[(2-amino-3-methylbutanoyl)oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl] 2,3-dimethylbutanoate
CID 21149125
[(3S,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 2-amino-3-methylbutanoate
CID 58597107
[(2S,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
CID 59909231
[(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
[5-(4-amino-2-oxopyrimidin-1-yl)-3-octanoyloxyoxolan-2-yl]methyl octanoate
CID 142834334
[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
[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 3-aminopropanoate
CID 174013430

Frequently Asked Questions

What is the IUPAC name of [(2S,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3-(3-methylbutanoyloxy)oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate?
The IUPAC name of [(2S,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3-(3-methylbutanoyloxy)oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate (CID 142102652) is [(2S,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3-(3-methylbutanoyloxy)oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate.
What is the SMILES notation for [(2S,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3-(3-methylbutanoyloxy)oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate?
The canonical SMILES for [(2S,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3-(3-methylbutanoyloxy)oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate is CC(C)CC(=O)OC1C[C@@H](n2ccc(N)nc2=O)O[C@H]1COC(=O)[C@@H](N)C(C)C.
What is the InChIKey of [(2S,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3-(3-methylbutanoyloxy)oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate?
The InChIKey is JSKMDMLZLNFDCU-UMQYDASDSA-N. The full InChI is InChI=1S/C19H30N4O6/c1-10(2)7-16(24)29-12-8-15(23-6-5-14(20)22-19(23)26)28-13(12)9-27-18(25)17(21)11(3)4/h5-6,10-13,15,17H,7-9,21H2,1-4H3,(H2,20,22,26)/t12?,13-,15-,17-/m0/s1.
What are the key properties of [(2S,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3-(3-methylbutanoyloxy)oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate?
[(2S,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3-(3-methylbutanoyloxy)oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate has a molecular weight of 410.47 g/mol, XLogP of 0.60, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3-(3-methylbutanoyloxy)oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 142102652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).