12-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]-12-oxododecanoic acid

C22H32N2O7 — CID 86579901

IUPAC12-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]-12-oxododecanoic acid
SMILESCc1cn([C@H]2C=C[C@@H](COC(=O)CCCCCCCCCCC(=O)O)O2)c(=O)[nH]c1=O
InChIInChI=1S/C22H32N2O7/c1-16-14-24(22(29)23-21(16)28)18-13-12-17(31-18)15-30-20(27)11-9-7-5-3-2-4-6-8-10-19(25)26/h12-14,17-18H,2-11,15H2,1H3,(H,25,26)(H,23,28,29)/t17-,18+/m0/s1
InChIKeyVIXKIKSMRUIGFH-ZWKOTPCHSA-N
MW436.51 g/mol
LogP2.83
Rot. Bonds14

About 12-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]-12-oxododecanoic acid

12-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]-12-oxododecanoic acid (PubChem CID 86579901) has the molecular formula C22H32N2O7 and a molecular weight of 436.51 g/mol. Its IUPAC name is 12-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]-12-oxododecanoic acid.

Molecular Properties

Compound Name12-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]-12-oxododecanoic acid
PubChem CID86579901
Molecular FormulaC22H32N2O7
Molecular Weight436.51 g/mol
Exact Mass436.22
IUPAC Name12-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]-12-oxododecanoic acid
SMILESCc1cn([C@H]2C=C[C@@H](COC(=O)CCCCCCCCCCC(=O)O)O2)c(=O)[nH]c1=O
InChIInChI=1S/C22H32N2O7/c1-16-14-24(22(29)23-21(16)28)18-13-12-17(31-18)15-30-20(27)11-9-7-5-3-2-4-6-8-10-19(25)26/h12-14,17-18H,2-11,15H2,1H3,(H,25,26)(H,23,28,29)/t17-,18+/m0/s1
InChIKeyVIXKIKSMRUIGFH-ZWKOTPCHSA-N
XLogP2.83
TPSA127.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 12-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]-12-oxododecanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl dihydrogen phosphate
CID 169257154
[(2R,5S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl [(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl hydrogen phosphate
CID 10255754
[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl dihydrogen phosphate
CID 14428320
1-[(2S,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione
CID 727961
1-[(2R,5S)-5-(hydroxy(113C)methyl)-(2,3,4,5-13C4)2,5-dihydrofuran-2-yl]-5-methyl(613C,1,3-15N2)pyrimidine-2,4-dione
CID 11042603
5-methyl-1-[(2R,5S)-5-(phosphorosooxymethyl)-2,5-dihydrofuran-2-yl]pyrimidine-2,4-dione
CID 134564739
1-O-[[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl] 2-O,3-O-bis(prop-2-enyl) 2-hydroxypropane-1,2,3-tricarboxylate
CID 21146706
5-methyl-1-[(5S)-5-(phenylmethoxymethyl)-2,5-dihydrofuran-2-yl]pyrimidine-2,4-dione
CID 139721718
4-[[(2S,6R)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]methoxy]-4-oxobutanoic acid
CID 175801362
[(5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl phosphono hydrogen phosphate
CID 170224308
bis[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] hexanedioate
CID 175047875
N,N-bis(2-methoxy-2-oxoethyl)-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphonamidic acid
CID 56849746

Frequently Asked Questions

What is the IUPAC name of 12-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]-12-oxododecanoic acid?
The IUPAC name of 12-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]-12-oxododecanoic acid (CID 86579901) is 12-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]-12-oxododecanoic acid.
What is the SMILES notation for 12-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]-12-oxododecanoic acid?
The canonical SMILES for 12-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]-12-oxododecanoic acid is Cc1cn([C@H]2C=C[C@@H](COC(=O)CCCCCCCCCCC(=O)O)O2)c(=O)[nH]c1=O.
What is the InChIKey of 12-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]-12-oxododecanoic acid?
The InChIKey is VIXKIKSMRUIGFH-ZWKOTPCHSA-N. The full InChI is InChI=1S/C22H32N2O7/c1-16-14-24(22(29)23-21(16)28)18-13-12-17(31-18)15-30-20(27)11-9-7-5-3-2-4-6-8-10-19(25)26/h12-14,17-18H,2-11,15H2,1H3,(H,25,26)(H,23,28,29)/t17-,18+/m0/s1.
What are the key properties of 12-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]-12-oxododecanoic acid?
12-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]-12-oxododecanoic acid has a molecular weight of 436.51 g/mol, XLogP of 2.83, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]-12-oxododecanoic acid is sourced from PubChem (CID 86579901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).