[(2R,3R,5R)-3-(2-amino-3-methylbutanoyl)oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl 2-amino-3-methylbutanoate

C19H31N5O6 — CID 10113181

IUPAC[(2R,3R,5R)-3-(2-amino-3-methylbutanoyl)oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl 2-amino-3-methylbutanoate
SMILESCC(C)C(N)C(=O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C[C@H]1OC(=O)C(N)C(C)C
InChIInChI=1S/C19H31N5O6/c1-9(2)15(21)17(25)28-8-12-11(30-18(26)16(22)10(3)4)7-14(29-12)24-6-5-13(20)23-19(24)27/h5-6,9-12,14-16H,7-8,21-22H2,1-4H3,(H2,20,23,27)/t11-,12-,14-,15?,16?/m1/s1
InChIKeyBPPMYUZIZUESBY-KZUCLHBHSA-N
MW425.49 g/mol
LogP-0.47
Rot. Bonds8

About [(2R,3R,5R)-3-(2-amino-3-methylbutanoyl)oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl 2-amino-3-methylbutanoate

[(2R,3R,5R)-3-(2-amino-3-methylbutanoyl)oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl 2-amino-3-methylbutanoate (PubChem CID 10113181) has the molecular formula C19H31N5O6 and a molecular weight of 425.49 g/mol. Its IUPAC name is [(2R,3R,5R)-3-(2-amino-3-methylbutanoyl)oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl 2-amino-3-methylbutanoate.

Molecular Properties

Compound Name[(2R,3R,5R)-3-(2-amino-3-methylbutanoyl)oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl 2-amino-3-methylbutanoate
PubChem CID10113181
Molecular FormulaC19H31N5O6
Molecular Weight425.49 g/mol
Exact Mass425.23
IUPAC Name[(2R,3R,5R)-3-(2-amino-3-methylbutanoyl)oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl 2-amino-3-methylbutanoate
SMILESCC(C)C(N)C(=O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C[C@H]1OC(=O)C(N)C(C)C
InChIInChI=1S/C19H31N5O6/c1-9(2)15(21)17(25)28-8-12-11(30-18(26)16(22)10(3)4)7-14(29-12)24-6-5-13(20)23-19(24)27/h5-6,9-12,14-16H,7-8,21-22H2,1-4H3,(H2,20,23,27)/t11-,12-,14-,15?,16?/m1/s1
InChIKeyBPPMYUZIZUESBY-KZUCLHBHSA-N
XLogP-0.47
TPSA174.78 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.49
LogP ≤ 5-0.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze [(2R,3R,5R)-3-(2-amino-3-methylbutanoyl)oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl 2-amino-3-methylbutanoate with MolForge

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Launch Full Analysis

Related Compounds

[2-[(2-amino-3-methylbutanoyl)oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl] 2,3-dimethylbutanoate
CID 21149125
[(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 [(2R,3R,5R)-3-(2-amino-3-methylbutanoyl)oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl 2-amino-3-methylbutanoate?
The IUPAC name of [(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) is [(2R,3R,5R)-3-(2-amino-3-methylbutanoyl)oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl 2-amino-3-methylbutanoate.
What is the SMILES notation for [(2R,3R,5R)-3-(2-amino-3-methylbutanoyl)oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl 2-amino-3-methylbutanoate?
The canonical SMILES for [(2R,3R,5R)-3-(2-amino-3-methylbutanoyl)oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl 2-amino-3-methylbutanoate is CC(C)C(N)C(=O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C[C@H]1OC(=O)C(N)C(C)C.
What is the InChIKey of [(2R,3R,5R)-3-(2-amino-3-methylbutanoyl)oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl 2-amino-3-methylbutanoate?
The InChIKey is BPPMYUZIZUESBY-KZUCLHBHSA-N. The full InChI is InChI=1S/C19H31N5O6/c1-9(2)15(21)17(25)28-8-12-11(30-18(26)16(22)10(3)4)7-14(29-12)24-6-5-13(20)23-19(24)27/h5-6,9-12,14-16H,7-8,21-22H2,1-4H3,(H2,20,23,27)/t11-,12-,14-,15?,16?/m1/s1.
What are the key properties of [(2R,3R,5R)-3-(2-amino-3-methylbutanoyl)oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl 2-amino-3-methylbutanoate?
[(2R,3R,5R)-3-(2-amino-3-methylbutanoyl)oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl 2-amino-3-methylbutanoate has a molecular weight of 425.49 g/mol, XLogP of -0.47, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,5R)-3-(2-amino-3-methylbutanoyl)oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl 2-amino-3-methylbutanoate is sourced from PubChem (CID 10113181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).