[(2R,5R)-5-[2,4-dioxo-5-[[(2S)-oxolan-2-yl]methylcarbamoyl]pyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] acetate

C17H23N3O8 — CID 58508402

IUPAC[(2R,5R)-5-[2,4-dioxo-5-[[(2S)-oxolan-2-yl]methylcarbamoyl]pyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] acetate
SMILESCC(=O)OC1C[C@H](n2cc(C(=O)NC[C@@H]3CCCO3)c(=O)[nH]c2=O)O[C@@H]1CO
InChIInChI=1S/C17H23N3O8/c1-9(22)27-12-5-14(28-13(12)8-21)20-7-11(16(24)19-17(20)25)15(23)18-6-10-3-2-4-26-10/h7,10,12-14,21H,2-6,8H2,1H3,(H,18,23)(H,19,24,25)/t10-,12?,13+,14+/m0/s1
InChIKeyCIHYYTLYMHKKOB-IXOGCINASA-N
MW397.38 g/mol
LogP-1.34
Rot. Bonds6

About [(2R,5R)-5-[2,4-dioxo-5-[[(2S)-oxolan-2-yl]methylcarbamoyl]pyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] acetate

[(2R,5R)-5-[2,4-dioxo-5-[[(2S)-oxolan-2-yl]methylcarbamoyl]pyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] acetate (PubChem CID 58508402) has the molecular formula C17H23N3O8 and a molecular weight of 397.38 g/mol. Its IUPAC name is [(2R,5R)-5-[2,4-dioxo-5-[[(2S)-oxolan-2-yl]methylcarbamoyl]pyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,5R)-5-[2,4-dioxo-5-[[(2S)-oxolan-2-yl]methylcarbamoyl]pyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] acetate
PubChem CID58508402
Molecular FormulaC17H23N3O8
Molecular Weight397.38 g/mol
Exact Mass397.15
IUPAC Name[(2R,5R)-5-[2,4-dioxo-5-[[(2S)-oxolan-2-yl]methylcarbamoyl]pyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] acetate
SMILESCC(=O)OC1C[C@H](n2cc(C(=O)NC[C@@H]3CCCO3)c(=O)[nH]c2=O)O[C@@H]1CO
InChIInChI=1S/C17H23N3O8/c1-9(22)27-12-5-14(28-13(12)8-21)20-7-11(16(24)19-17(20)25)15(23)18-6-10-3-2-4-26-10/h7,10,12-14,21H,2-6,8H2,1H3,(H,18,23)(H,19,24,25)/t10-,12?,13+,14+/m0/s1
InChIKeyCIHYYTLYMHKKOB-IXOGCINASA-N
XLogP-1.34
TPSA148.95 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.38
LogP ≤ 5-1.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

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
[(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
[(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
[(2R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate
CID 57137294
1-[(2R,4S,5R)-5-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 175775727
[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] butanoate
CID 5301664
[(2R,3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] butanoate
CID 11898979
[3-acetyloxy-5-(5-chloro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 14680144
[(2R,3R,5R)-2-[[1-[(2S,3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]triazol-4-yl]methylcarbamoyloxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 58079653
6-methyl-2-oxo-N-[[(2R)-oxolan-2-yl]methyl]-1H-pyridine-3-carboxamide
CID 95976180

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-5-[2,4-dioxo-5-[[(2S)-oxolan-2-yl]methylcarbamoyl]pyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] acetate?
The IUPAC name of [(2R,5R)-5-[2,4-dioxo-5-[[(2S)-oxolan-2-yl]methylcarbamoyl]pyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] acetate (CID 58508402) is [(2R,5R)-5-[2,4-dioxo-5-[[(2S)-oxolan-2-yl]methylcarbamoyl]pyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] acetate.
What is the SMILES notation for [(2R,5R)-5-[2,4-dioxo-5-[[(2S)-oxolan-2-yl]methylcarbamoyl]pyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] acetate?
The canonical SMILES for [(2R,5R)-5-[2,4-dioxo-5-[[(2S)-oxolan-2-yl]methylcarbamoyl]pyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] acetate is CC(=O)OC1C[C@H](n2cc(C(=O)NC[C@@H]3CCCO3)c(=O)[nH]c2=O)O[C@@H]1CO.
What is the InChIKey of [(2R,5R)-5-[2,4-dioxo-5-[[(2S)-oxolan-2-yl]methylcarbamoyl]pyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] acetate?
The InChIKey is CIHYYTLYMHKKOB-IXOGCINASA-N. The full InChI is InChI=1S/C17H23N3O8/c1-9(22)27-12-5-14(28-13(12)8-21)20-7-11(16(24)19-17(20)25)15(23)18-6-10-3-2-4-26-10/h7,10,12-14,21H,2-6,8H2,1H3,(H,18,23)(H,19,24,25)/t10-,12?,13+,14+/m0/s1.
What are the key properties of [(2R,5R)-5-[2,4-dioxo-5-[[(2S)-oxolan-2-yl]methylcarbamoyl]pyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] acetate?
[(2R,5R)-5-[2,4-dioxo-5-[[(2S)-oxolan-2-yl]methylcarbamoyl]pyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] acetate has a molecular weight of 397.38 g/mol, XLogP of -1.34, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-5-[2,4-dioxo-5-[[(2S)-oxolan-2-yl]methylcarbamoyl]pyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] acetate is sourced from PubChem (CID 58508402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).