[(2R,5R)-5-cyano-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethyl 2,2-dimethylpropanoate

C16H21N3O8 — CID 165408650

IUPAC[(2R,5R)-5-cyano-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCOC[C@H]1O[C@@](C#N)(n2ccc(=O)[nH]c2=O)C(O)C1O
InChIInChI=1S/C16H21N3O8/c1-15(2,3)13(23)26-8-25-6-9-11(21)12(22)16(7-17,27-9)19-5-4-10(20)18-14(19)24/h4-5,9,11-12,21-22H,6,8H2,1-3H3,(H,18,20,24)/t9-,11?,12?,16-/m1/s1
InChIKeyPSXRBMHVCQNQTQ-ZDAQOXLSSA-N
MW383.36 g/mol
LogP-1.60
Rot. Bonds5

About [(2R,5R)-5-cyano-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethyl 2,2-dimethylpropanoate

[(2R,5R)-5-cyano-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethyl 2,2-dimethylpropanoate (PubChem CID 165408650) has the molecular formula C16H21N3O8 and a molecular weight of 383.36 g/mol. Its IUPAC name is [(2R,5R)-5-cyano-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2R,5R)-5-cyano-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethyl 2,2-dimethylpropanoate
PubChem CID165408650
Molecular FormulaC16H21N3O8
Molecular Weight383.36 g/mol
Exact Mass383.13
IUPAC Name[(2R,5R)-5-cyano-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCOC[C@H]1O[C@@](C#N)(n2ccc(=O)[nH]c2=O)C(O)C1O
InChIInChI=1S/C16H21N3O8/c1-15(2,3)13(23)26-8-25-6-9-11(21)12(22)16(7-17,27-9)19-5-4-10(20)18-14(19)24/h4-5,9,11-12,21-22H,6,8H2,1-3H3,(H,18,20,24)/t9-,11?,12?,16-/m1/s1
InChIKeyPSXRBMHVCQNQTQ-ZDAQOXLSSA-N
XLogP-1.60
TPSA163.87 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.36
LogP ≤ 5-1.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-ethyl-3-hydroxy-4-methyloxolane-2-carbonitrile
CID 122472827
(2R,3S,4R,5R)-3-bromo-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile
CID 10568534
[(2R,3S,5R)-3-benzoyloxy-5-cyano-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl benzoate
CID 171481033
(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyl-5-propan-2-yloxolane-2-carbonitrile
CID 70907690
[(3aR,4R,6R,6aR)-4-cyano-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl benzoate
CID 164882068
[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 677806
[(2R,3R,4R,5R)-4-acetyloxy-5-(acetyloxymethyl)-3-bromo-2-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl] 2,2-dimethylpropanoate
CID 11060059
[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
CID 165408738
[(2R,3S,4S,5R)-3-benzoyloxy-5-cyano-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl] 2-methylbenzoate
CID 175106454
(2R,3S,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2,4-dioxopyrimidin-1-yl)-3,4,5-trihydroxyoxane-3-carbonitrile
CID 102222535
CID 163212134
CID 163212134
(2R,5S)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile
CID 91138165

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-5-cyano-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethyl 2,2-dimethylpropanoate?
The IUPAC name of [(2R,5R)-5-cyano-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethyl 2,2-dimethylpropanoate (CID 165408650) is [(2R,5R)-5-cyano-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(2R,5R)-5-cyano-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethyl 2,2-dimethylpropanoate?
The canonical SMILES for [(2R,5R)-5-cyano-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCOC[C@H]1O[C@@](C#N)(n2ccc(=O)[nH]c2=O)C(O)C1O.
What is the InChIKey of [(2R,5R)-5-cyano-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethyl 2,2-dimethylpropanoate?
The InChIKey is PSXRBMHVCQNQTQ-ZDAQOXLSSA-N. The full InChI is InChI=1S/C16H21N3O8/c1-15(2,3)13(23)26-8-25-6-9-11(21)12(22)16(7-17,27-9)19-5-4-10(20)18-14(19)24/h4-5,9,11-12,21-22H,6,8H2,1-3H3,(H,18,20,24)/t9-,11?,12?,16-/m1/s1.
What are the key properties of [(2R,5R)-5-cyano-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethyl 2,2-dimethylpropanoate?
[(2R,5R)-5-cyano-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethyl 2,2-dimethylpropanoate has a molecular weight of 383.36 g/mol, XLogP of -1.60, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-5-cyano-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 165408650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).