5-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-[(3-methylbut-2-enylamino)methyl]pyrimidine-2,4-dione

C15H23N3O6 — CID 174112543

IUPAC5-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-[(3-methylbut-2-enylamino)methyl]pyrimidine-2,4-dione
SMILESCC(C)=CCNCn1cc([C@@H]2O[C@H](CO)C(O)C2O)c(=O)[nH]c1=O
InChIInChI=1S/C15H23N3O6/c1-8(2)3-4-16-7-18-5-9(14(22)17-15(18)23)13-12(21)11(20)10(6-19)24-13/h3,5,10-13,16,19-21H,4,6-7H2,1-2H3,(H,17,22,23)/t10-,11?,12?,13+/m1/s1
InChIKeyWVMFDOWIOTZOJO-XVSSEFHLSA-N
MW341.36 g/mol
LogP-1.80
Rot. Bonds6

About 5-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-[(3-methylbut-2-enylamino)methyl]pyrimidine-2,4-dione

5-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-[(3-methylbut-2-enylamino)methyl]pyrimidine-2,4-dione (PubChem CID 174112543) has the molecular formula C15H23N3O6 and a molecular weight of 341.36 g/mol. Its IUPAC name is 5-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-[(3-methylbut-2-enylamino)methyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-[(3-methylbut-2-enylamino)methyl]pyrimidine-2,4-dione
PubChem CID174112543
Molecular FormulaC15H23N3O6
Molecular Weight341.36 g/mol
Exact Mass341.16
IUPAC Name5-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-[(3-methylbut-2-enylamino)methyl]pyrimidine-2,4-dione
SMILESCC(C)=CCNCn1cc([C@@H]2O[C@H](CO)C(O)C2O)c(=O)[nH]c1=O
InChIInChI=1S/C15H23N3O6/c1-8(2)3-4-16-7-18-5-9(14(22)17-15(18)23)13-12(21)11(20)10(6-19)24-13/h3,5,10-13,16,19-21H,4,6-7H2,1-2H3,(H,17,22,23)/t10-,11?,12?,13+/m1/s1
InChIKeyWVMFDOWIOTZOJO-XVSSEFHLSA-N
XLogP-1.80
TPSA136.81 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 5-1.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[5-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-1-yl]acetate
CID 174112531
5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-prop-2-enylpyrimidine-2,4-dione
CID 123502437
5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-propylpyrimidine-2,4-dione
CID 90220597
5-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-(3-oxobutyl)pyrimidine-2,4-dione
CID 58192972
5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-(2-ethoxyethyl)pyrimidine-2,4-dione
CID 129218180
5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-[(4-ethoxyphenyl)methyl]pyrimidine-2,4-dione
CID 129218111
5-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methylsulfanylpyrimidine-2,4-dione
CID 174112515
5-[3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-1-prop-2-enylpyrimidine-2,4-dione
CID 123204171
2-amino-5-[5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-1-yl]pentanoic acid
CID 167362071
1-cyclobutyloxy-5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 168973317
5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-[(3-methylbut-2-enylamino)methyl]pyridine-2,4-dione
CID 168973327
1-cyclopentyl-5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 168973339

Frequently Asked Questions

What is the IUPAC name of 5-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-[(3-methylbut-2-enylamino)methyl]pyrimidine-2,4-dione?
The IUPAC name of 5-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-[(3-methylbut-2-enylamino)methyl]pyrimidine-2,4-dione (CID 174112543) is 5-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-[(3-methylbut-2-enylamino)methyl]pyrimidine-2,4-dione.
What is the SMILES notation for 5-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-[(3-methylbut-2-enylamino)methyl]pyrimidine-2,4-dione?
The canonical SMILES for 5-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-[(3-methylbut-2-enylamino)methyl]pyrimidine-2,4-dione is CC(C)=CCNCn1cc([C@@H]2O[C@H](CO)C(O)C2O)c(=O)[nH]c1=O.
What is the InChIKey of 5-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-[(3-methylbut-2-enylamino)methyl]pyrimidine-2,4-dione?
The InChIKey is WVMFDOWIOTZOJO-XVSSEFHLSA-N. The full InChI is InChI=1S/C15H23N3O6/c1-8(2)3-4-16-7-18-5-9(14(22)17-15(18)23)13-12(21)11(20)10(6-19)24-13/h3,5,10-13,16,19-21H,4,6-7H2,1-2H3,(H,17,22,23)/t10-,11?,12?,13+/m1/s1.
What are the key properties of 5-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-[(3-methylbut-2-enylamino)methyl]pyrimidine-2,4-dione?
5-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-[(3-methylbut-2-enylamino)methyl]pyrimidine-2,4-dione has a molecular weight of 341.36 g/mol, XLogP of -1.80, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-[(3-methylbut-2-enylamino)methyl]pyrimidine-2,4-dione is sourced from PubChem (CID 174112543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).