benzyl 2-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]acetate

C18H20N2O7 — CID 159018104

IUPACbenzyl 2-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]acetate
SMILESO=C(Cc1ccn(C2OC(CO)C(O)C2O)c(=O)n1)OCc1ccccc1
InChIInChI=1S/C18H20N2O7/c21-9-13-15(23)16(24)17(27-13)20-7-6-12(19-18(20)25)8-14(22)26-10-11-4-2-1-3-5-11/h1-7,13,15-17,21,23-24H,8-10H2
InChIKeyRYIULVSGKSBMAC-UHFFFAOYSA-N
MW376.37 g/mol
LogP-0.86
Rot. Bonds6

About benzyl 2-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]acetate

benzyl 2-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]acetate (PubChem CID 159018104) has the molecular formula C18H20N2O7 and a molecular weight of 376.37 g/mol. Its IUPAC name is benzyl 2-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]acetate
PubChem CID159018104
Molecular FormulaC18H20N2O7
Molecular Weight376.37 g/mol
Exact Mass376.13
IUPAC Namebenzyl 2-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]acetate
SMILESO=C(Cc1ccn(C2OC(CO)C(O)C2O)c(=O)n1)OCc1ccccc1
InChIInChI=1S/C18H20N2O7/c21-9-13-15(23)16(24)17(27-13)20-7-6-12(19-18(20)25)8-14(22)26-10-11-4-2-1-3-5-11/h1-7,13,15-17,21,23-24H,8-10H2
InChIKeyRYIULVSGKSBMAC-UHFFFAOYSA-N
XLogP-0.86
TPSA131.11 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.37
LogP ≤ 5-0.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-phenylacetate
CID 54550245
4-(15N)azanyl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 10586353
4-amino-1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 3013211
4-amino-1-[(4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 71230474
4-amino-1-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;hydrochloride
CID 23615336
sodium;4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;hydride
CID 173204866
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;thiophene
CID 174330672
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(2-phenylethylamino)pyrimidin-2-one
CID 22838636
4-[benzyl(methyl)amino]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 124891197
4-anilino-1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 58192982
N-[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 13161410
4-amino-1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-phenylethyl)pyrimidin-2-one
CID 57036725

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]acetate?
The IUPAC name of benzyl 2-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]acetate (CID 159018104) is benzyl 2-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]acetate.
What is the SMILES notation for benzyl 2-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]acetate?
The canonical SMILES for benzyl 2-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]acetate is O=C(Cc1ccn(C2OC(CO)C(O)C2O)c(=O)n1)OCc1ccccc1.
What is the InChIKey of benzyl 2-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]acetate?
The InChIKey is RYIULVSGKSBMAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O7/c21-9-13-15(23)16(24)17(27-13)20-7-6-12(19-18(20)25)8-14(22)26-10-11-4-2-1-3-5-11/h1-7,13,15-17,21,23-24H,8-10H2.
What are the key properties of benzyl 2-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]acetate?
benzyl 2-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]acetate has a molecular weight of 376.37 g/mol, XLogP of -0.86, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]acetate is sourced from PubChem (CID 159018104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).