N-[2-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]sulfanylethyl]dodecanamide

C23H39N3O6S — CID 102505733

IUPACN-[2-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]sulfanylethyl]dodecanamide
SMILESCCCCCCCCCCCC(=O)NCCSc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIInChI=1S/C23H39N3O6S/c1-2-3-4-5-6-7-8-9-10-11-20(29)24-12-13-33-19-15-26(23(31)25-22(19)30)21-14-17(28)18(16-27)32-21/h15,17-18,21,27-28H,2-14,16H2,1H3,(H,24,29)(H,25,30,31)/t17-,18+,21+/m0/s1
InChIKeyHHVLMBYXAJKPBK-WAOWUJCRSA-N
MW485.65 g/mol
LogP2.31
Rot. Bonds16

About N-[2-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]sulfanylethyl]dodecanamide

N-[2-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]sulfanylethyl]dodecanamide (PubChem CID 102505733) has the molecular formula C23H39N3O6S and a molecular weight of 485.65 g/mol. Its IUPAC name is N-[2-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]sulfanylethyl]dodecanamide.

Molecular Properties

Compound NameN-[2-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]sulfanylethyl]dodecanamide
PubChem CID102505733
Molecular FormulaC23H39N3O6S
Molecular Weight485.65 g/mol
Exact Mass485.26
IUPAC NameN-[2-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]sulfanylethyl]dodecanamide
SMILESCCCCCCCCCCCC(=O)NCCSc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIInChI=1S/C23H39N3O6S/c1-2-3-4-5-6-7-8-9-10-11-20(29)24-12-13-33-19-15-26(23(31)25-22(19)30)21-14-17(28)18(16-27)32-21/h15,17-18,21,27-28H,2-14,16H2,1H3,(H,24,29)(H,25,30,31)/t17-,18+,21+/m0/s1
InChIKeyHHVLMBYXAJKPBK-WAOWUJCRSA-N
XLogP2.31
TPSA133.65 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.65
LogP ≤ 52.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-2-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetamide
CID 121487482
5-butyl-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 67067016
2-[1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]sulfanyl-N-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)acetamide
CID 46878337
5-hept-1-enyl-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 67117306
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]-5-methyl(1,3-15N2)pyrimidine-2,4-dione
CID 118855773
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;methane
CID 174884873
2-bromo-N-[3-[1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propyl]acetamide
CID 57153361
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;prop-1-ene
CID 67826659
N-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]butanamide
CID 90669226
[1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]boronic acid
CID 57268431
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;mercury
CID 174898498
ethane;5-ethenyl-1-[(4S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 169131202

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]sulfanylethyl]dodecanamide?
The IUPAC name of N-[2-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]sulfanylethyl]dodecanamide (CID 102505733) is N-[2-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]sulfanylethyl]dodecanamide.
What is the SMILES notation for N-[2-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]sulfanylethyl]dodecanamide?
The canonical SMILES for N-[2-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]sulfanylethyl]dodecanamide is CCCCCCCCCCCC(=O)NCCSc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O.
What is the InChIKey of N-[2-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]sulfanylethyl]dodecanamide?
The InChIKey is HHVLMBYXAJKPBK-WAOWUJCRSA-N. The full InChI is InChI=1S/C23H39N3O6S/c1-2-3-4-5-6-7-8-9-10-11-20(29)24-12-13-33-19-15-26(23(31)25-22(19)30)21-14-17(28)18(16-27)32-21/h15,17-18,21,27-28H,2-14,16H2,1H3,(H,24,29)(H,25,30,31)/t17-,18+,21+/m0/s1.
What are the key properties of N-[2-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]sulfanylethyl]dodecanamide?
N-[2-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]sulfanylethyl]dodecanamide has a molecular weight of 485.65 g/mol, XLogP of 2.31, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]sulfanylethyl]dodecanamide is sourced from PubChem (CID 102505733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).