[(2R,3S,4S,5S)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl butanoate

C14H20N2O7 — CID 25016386

IUPAC[(2R,3S,4S,5S)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl butanoate
SMILESCCCC(=O)OC[C@H]1O[C@H](n2cc(C)c(=O)[nH]c2=O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C14H20N2O7/c1-3-4-9(17)22-6-8-10(18)11(19)13(23-8)16-5-7(2)12(20)15-14(16)21/h5,8,10-11,13,18-19H,3-4,6H2,1-2H3,(H,15,20,21)/t8-,10-,11+,13+/m1/s1
InChIKeyWNJLGNJPMBBKCQ-GOONRYMUSA-N
MW328.32 g/mol
LogP-1.19
Rot. Bonds5

About [(2R,3S,4S,5S)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl butanoate

[(2R,3S,4S,5S)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl butanoate (PubChem CID 25016386) has the molecular formula C14H20N2O7 and a molecular weight of 328.32 g/mol. Its IUPAC name is [(2R,3S,4S,5S)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl butanoate.

Molecular Properties

Compound Name[(2R,3S,4S,5S)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl butanoate
PubChem CID25016386
Molecular FormulaC14H20N2O7
Molecular Weight328.32 g/mol
Exact Mass328.13
IUPAC Name[(2R,3S,4S,5S)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl butanoate
SMILESCCCC(=O)OC[C@H]1O[C@H](n2cc(C)c(=O)[nH]c2=O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C14H20N2O7/c1-3-4-9(17)22-6-8-10(18)11(19)13(23-8)16-5-7(2)12(20)15-14(16)21/h5,8,10-11,13,18-19H,3-4,6H2,1-2H3,(H,15,20,21)/t8-,10-,11+,13+/m1/s1
InChIKeyWNJLGNJPMBBKCQ-GOONRYMUSA-N
XLogP-1.19
TPSA130.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 5-1.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

[(2R,3S,4S,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (Z)-octadec-9-enoate
CID 70031758
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-bromotetradecanoate
CID 10256913
[(2R,3R,4R,5R)-4-(ethoxymethoxy)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-oxopentanoate
CID 101268241
1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 7282395
1-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 6473775
1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 139024626
disodium;[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphate
CID 91827845
5-methyl-1-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidine-2,4-dione
CID 7300708
2-[[(2S,5S)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]isoindole-1,3-dione
CID 57121547
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate
CID 23379797
1-[(2R,3R,4S)-3,4-dihydroxy-5-(2-methylbutyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 89495285
[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dodecanoate
CID 25171496

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5S)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl butanoate?
The IUPAC name of [(2R,3S,4S,5S)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl butanoate (CID 25016386) is [(2R,3S,4S,5S)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl butanoate.
What is the SMILES notation for [(2R,3S,4S,5S)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl butanoate?
The canonical SMILES for [(2R,3S,4S,5S)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl butanoate is CCCC(=O)OC[C@H]1O[C@H](n2cc(C)c(=O)[nH]c2=O)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4S,5S)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl butanoate?
The InChIKey is WNJLGNJPMBBKCQ-GOONRYMUSA-N. The full InChI is InChI=1S/C14H20N2O7/c1-3-4-9(17)22-6-8-10(18)11(19)13(23-8)16-5-7(2)12(20)15-14(16)21/h5,8,10-11,13,18-19H,3-4,6H2,1-2H3,(H,15,20,21)/t8-,10-,11+,13+/m1/s1.
What are the key properties of [(2R,3S,4S,5S)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl butanoate?
[(2R,3S,4S,5S)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl butanoate has a molecular weight of 328.32 g/mol, XLogP of -1.19, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5S)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl butanoate is sourced from PubChem (CID 25016386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).