[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]amino] 3-methylbutanoate

C14H20FN3O6 — CID 71488098

IUPAC[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]amino] 3-methylbutanoate
SMILESCC(C)CC(=O)ONc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F
InChIInChI=1S/C14H20FN3O6/c1-6(2)4-9(19)24-17-12-8(15)5-18(14(22)16-12)13-11(21)10(20)7(3)23-13/h5-7,10-11,13,20-21H,4H2,1-3H3,(H,16,17,22)/t7-,10-,11-,13-/m1/s1
InChIKeyMPOAMPLVMBQFOV-GDECHXLSSA-N
MW345.33 g/mol
LogP-0.06
Rot. Bonds5

About [[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]amino] 3-methylbutanoate

[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]amino] 3-methylbutanoate (PubChem CID 71488098) has the molecular formula C14H20FN3O6 and a molecular weight of 345.33 g/mol. Its IUPAC name is [[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]amino] 3-methylbutanoate.

Molecular Properties

Compound Name[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]amino] 3-methylbutanoate
PubChem CID71488098
Molecular FormulaC14H20FN3O6
Molecular Weight345.33 g/mol
Exact Mass345.13
IUPAC Name[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]amino] 3-methylbutanoate
SMILESCC(C)CC(=O)ONc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F
InChIInChI=1S/C14H20FN3O6/c1-6(2)4-9(19)24-17-12-8(15)5-18(14(22)16-12)13-11(21)10(20)7(3)23-13/h5-7,10-11,13,20-21H,4H2,1-3H3,(H,16,17,22)/t7-,10-,11-,13-/m1/s1
InChIKeyMPOAMPLVMBQFOV-GDECHXLSSA-N
XLogP-0.06
TPSA122.91 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.33
LogP ≤ 5-0.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-methylbutyl N-[1-(3,4-dihydroxy-5-methyloxolan-2-yl)-5-fluoro-2-oxopyrimidin-4-yl]carbamate
CID 71435392
N-[1-[(2R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]-2-methylbutanamide
CID 57296527
methyl N-[1-[(2R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate
CID 163729768
N-[1-(3,4-dihydroxy-5-methyloxolan-2-yl)-5-fluoro-2-oxopyrimidin-4-yl]acetamide;ethane;propane
CID 144702976
1-[(2R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-4-(2-methylpentylamino)pyrimidin-2-one
CID 57073808
pentan-2-yl N-[1-[(2R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate
CID 69347499
N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]-4-ethoxybenzamide
CID 54533827
2-propylpentyl N-[1-[(2R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate
CID 57268996
1,1,2,2,3,3,4,4-octadeuteriopentyl N-[1-[(2R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate
CID 154731300
N-[1-[(2R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]-3,4,5-trimethoxybenzamide
CID 57100729
1-(3,4-dihydroxy-5-methyloxolan-2-yl)-5-fluoro-4-[[hydroxy(pentoxy)methyl]amino]pyrimidin-2-one
CID 123628978
1-[(2R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-4-methylpyrimidin-2-one
CID 58434485

Frequently Asked Questions

What is the IUPAC name of [[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]amino] 3-methylbutanoate?
The IUPAC name of [[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]amino] 3-methylbutanoate (CID 71488098) is [[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]amino] 3-methylbutanoate.
What is the SMILES notation for [[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]amino] 3-methylbutanoate?
The canonical SMILES for [[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]amino] 3-methylbutanoate is CC(C)CC(=O)ONc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F.
What is the InChIKey of [[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]amino] 3-methylbutanoate?
The InChIKey is MPOAMPLVMBQFOV-GDECHXLSSA-N. The full InChI is InChI=1S/C14H20FN3O6/c1-6(2)4-9(19)24-17-12-8(15)5-18(14(22)16-12)13-11(21)10(20)7(3)23-13/h5-7,10-11,13,20-21H,4H2,1-3H3,(H,16,17,22)/t7-,10-,11-,13-/m1/s1.
What are the key properties of [[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]amino] 3-methylbutanoate?
[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]amino] 3-methylbutanoate has a molecular weight of 345.33 g/mol, XLogP of -0.06, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]amino] 3-methylbutanoate is sourced from PubChem (CID 71488098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).