1-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-2,4-dioxopyrimidine-5-carbonitrile

C11H13N3O4 — CID 114143768

IUPAC1-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-2,4-dioxopyrimidine-5-carbonitrile
SMILESCC1OCCC1(O)Cn1cc(C#N)c(=O)[nH]c1=O
InChIInChI=1S/C11H13N3O4/c1-7-11(17,2-3-18-7)6-14-5-8(4-12)9(15)13-10(14)16/h5,7,17H,2-3,6H2,1H3,(H,13,15,16)
InChIKeyKHGORJYXANIZTB-UHFFFAOYSA-N
MW251.24 g/mol
LogP-1.05
Rot. Bonds2

About 1-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-2,4-dioxopyrimidine-5-carbonitrile

1-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-2,4-dioxopyrimidine-5-carbonitrile (PubChem CID 114143768) has the molecular formula C11H13N3O4 and a molecular weight of 251.24 g/mol. Its IUPAC name is 1-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-2,4-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-2,4-dioxopyrimidine-5-carbonitrile
PubChem CID114143768
Molecular FormulaC11H13N3O4
Molecular Weight251.24 g/mol
Exact Mass251.09
IUPAC Name1-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-2,4-dioxopyrimidine-5-carbonitrile
SMILESCC1OCCC1(O)Cn1cc(C#N)c(=O)[nH]c1=O
InChIInChI=1S/C11H13N3O4/c1-7-11(17,2-3-18-7)6-14-5-8(4-12)9(15)13-10(14)16/h5,7,17H,2-3,6H2,1H3,(H,13,15,16)
InChIKeyKHGORJYXANIZTB-UHFFFAOYSA-N
XLogP-1.05
TPSA108.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 5-1.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5'-Deoxythymidine
CID 65120
1-[(4R,5R)-4-hydroxy-5-(isocyanomethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 44280548
1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidine-5-carbonitrile
CID 90668605
3'-CN-araT
CID 451878
1-(3-C-Cyano-3-deoxy-B-D-xylo-pentofuranosyl)thymine
CID 452049
4'-Cyanothymidine
CID 452277
5'-Isocyano-5'-deoxythymidine
CID 452960
5-Cyano-2'-deoxyuridine
CID 493224
5-Cyanouridine
CID 22211360
1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-2,4-dioxo-pyrimidine-5-carbonitrile
CID 514172
4-Hydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-3-carbonitrile
CID 13991867
3'-beta-C-Methyl-5-methyluridine
CID 16080061

Frequently Asked Questions

What is the IUPAC name of 1-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-2,4-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 1-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-2,4-dioxopyrimidine-5-carbonitrile (CID 114143768) is 1-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-2,4-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 1-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-2,4-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 1-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-2,4-dioxopyrimidine-5-carbonitrile is CC1OCCC1(O)Cn1cc(C#N)c(=O)[nH]c1=O.
What is the InChIKey of 1-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-2,4-dioxopyrimidine-5-carbonitrile?
The InChIKey is KHGORJYXANIZTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O4/c1-7-11(17,2-3-18-7)6-14-5-8(4-12)9(15)13-10(14)16/h5,7,17H,2-3,6H2,1H3,(H,13,15,16).
What are the key properties of 1-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-2,4-dioxopyrimidine-5-carbonitrile?
1-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-2,4-dioxopyrimidine-5-carbonitrile has a molecular weight of 251.24 g/mol, XLogP of -1.05, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-2,4-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 114143768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).