[(2R,3S,5R)-2-(hydroxymethyl)-5-[5-[[(2S)-2-methyl-3H-furan-2-yl]methylcarbamoyl]-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] acetate

C18H23N3O8 — CID 86711695

IUPAC[(2R,3S,5R)-2-(hydroxymethyl)-5-[5-[[(2S)-2-methyl-3H-furan-2-yl]methylcarbamoyl]-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] acetate
SMILESCC(=O)O[C@H]1C[C@H](n2cc(C(=O)NC[C@]3(C)CC=CO3)c(=O)[nH]c2=O)O[C@@H]1CO
InChIInChI=1S/C18H23N3O8/c1-10(23)28-12-6-14(29-13(12)8-22)21-7-11(16(25)20-17(21)26)15(24)19-9-18(2)4-3-5-27-18/h3,5,7,12-14,22H,4,6,8-9H2,1-2H3,(H,19,24)(H,20,25,26)/t12-,13+,14+,18-/m0/s1
InChIKeyMILTZTPVGKCFFO-LWGWVAHUSA-N
MW409.40 g/mol
LogP-0.83
Rot. Bonds6

About [(2R,3S,5R)-2-(hydroxymethyl)-5-[5-[[(2S)-2-methyl-3H-furan-2-yl]methylcarbamoyl]-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] acetate

[(2R,3S,5R)-2-(hydroxymethyl)-5-[5-[[(2S)-2-methyl-3H-furan-2-yl]methylcarbamoyl]-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] acetate (PubChem CID 86711695) has the molecular formula C18H23N3O8 and a molecular weight of 409.40 g/mol. Its IUPAC name is [(2R,3S,5R)-2-(hydroxymethyl)-5-[5-[[(2S)-2-methyl-3H-furan-2-yl]methylcarbamoyl]-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,5R)-2-(hydroxymethyl)-5-[5-[[(2S)-2-methyl-3H-furan-2-yl]methylcarbamoyl]-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] acetate
PubChem CID86711695
Molecular FormulaC18H23N3O8
Molecular Weight409.40 g/mol
Exact Mass409.15
IUPAC Name[(2R,3S,5R)-2-(hydroxymethyl)-5-[5-[[(2S)-2-methyl-3H-furan-2-yl]methylcarbamoyl]-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] acetate
SMILESCC(=O)O[C@H]1C[C@H](n2cc(C(=O)NC[C@]3(C)CC=CO3)c(=O)[nH]c2=O)O[C@@H]1CO
InChIInChI=1S/C18H23N3O8/c1-10(23)28-12-6-14(29-13(12)8-22)21-7-11(16(25)20-17(21)26)15(24)19-9-18(2)4-3-5-27-18/h3,5,7,12-14,22H,4,6,8-9H2,1-2H3,(H,19,24)(H,20,25,26)/t12-,13+,14+,18-/m0/s1
InChIKeyMILTZTPVGKCFFO-LWGWVAHUSA-N
XLogP-0.83
TPSA148.95 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 5-0.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [(2R,3S,5R)-2-(hydroxymethyl)-5-[5-[[(2S)-2-methyl-3H-furan-2-yl]methylcarbamoyl]-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] acetate with MolForge

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Related Compounds

[(2R,5R)-5-[2,4-dioxo-5-[[(2S)-oxolan-2-yl]methylcarbamoyl]pyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] acetate
CID 58508402
[(2R,3R,5S)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 26236818
[(3S)-3-acetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 70812678
[(2S,3R,5S)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxopentanoate
CID 101358083
[(2R,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 2-[2-(ethylamino)ethylamino]acetate
CID 14775355
[(2R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate
CID 57137294
1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxo-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-5-carboxamide
CID 70667421
1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxo-N-[[(2S)-oxolan-2-yl]methyl]pyrimidine-5-carboxamide
CID 70667422
1-[(2R,4S,5R)-5-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 175775727
[(2R,3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] butanoate
CID 11898979
[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] butanoate
CID 5301664
[3-acetyloxy-5-(5-chloro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 14680144

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-2-(hydroxymethyl)-5-[5-[[(2S)-2-methyl-3H-furan-2-yl]methylcarbamoyl]-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] acetate?
The IUPAC name of [(2R,3S,5R)-2-(hydroxymethyl)-5-[5-[[(2S)-2-methyl-3H-furan-2-yl]methylcarbamoyl]-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] acetate (CID 86711695) is [(2R,3S,5R)-2-(hydroxymethyl)-5-[5-[[(2S)-2-methyl-3H-furan-2-yl]methylcarbamoyl]-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] acetate.
What is the SMILES notation for [(2R,3S,5R)-2-(hydroxymethyl)-5-[5-[[(2S)-2-methyl-3H-furan-2-yl]methylcarbamoyl]-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] acetate?
The canonical SMILES for [(2R,3S,5R)-2-(hydroxymethyl)-5-[5-[[(2S)-2-methyl-3H-furan-2-yl]methylcarbamoyl]-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] acetate is CC(=O)O[C@H]1C[C@H](n2cc(C(=O)NC[C@]3(C)CC=CO3)c(=O)[nH]c2=O)O[C@@H]1CO.
What is the InChIKey of [(2R,3S,5R)-2-(hydroxymethyl)-5-[5-[[(2S)-2-methyl-3H-furan-2-yl]methylcarbamoyl]-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] acetate?
The InChIKey is MILTZTPVGKCFFO-LWGWVAHUSA-N. The full InChI is InChI=1S/C18H23N3O8/c1-10(23)28-12-6-14(29-13(12)8-22)21-7-11(16(25)20-17(21)26)15(24)19-9-18(2)4-3-5-27-18/h3,5,7,12-14,22H,4,6,8-9H2,1-2H3,(H,19,24)(H,20,25,26)/t12-,13+,14+,18-/m0/s1.
What are the key properties of [(2R,3S,5R)-2-(hydroxymethyl)-5-[5-[[(2S)-2-methyl-3H-furan-2-yl]methylcarbamoyl]-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] acetate?
[(2R,3S,5R)-2-(hydroxymethyl)-5-[5-[[(2S)-2-methyl-3H-furan-2-yl]methylcarbamoyl]-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] acetate has a molecular weight of 409.40 g/mol, XLogP of -0.83, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-2-(hydroxymethyl)-5-[5-[[(2S)-2-methyl-3H-furan-2-yl]methylcarbamoyl]-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] acetate is sourced from PubChem (CID 86711695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).