1-[(2R,4R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-5-octa-1,7-diynylpyrimidine-2,4-dione

C18H22N2O4 — CID 121356688

IUPAC1-[(2R,4R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-5-octa-1,7-diynylpyrimidine-2,4-dione
SMILESC#CCCCCC#Cc1cn([C@H]2C[C@@H](O)[C@@H](CC)O2)c(=O)[nH]c1=O
InChIInChI=1S/C18H22N2O4/c1-3-5-6-7-8-9-10-13-12-20(18(23)19-17(13)22)16-11-14(21)15(4-2)24-16/h1,12,14-16,21H,4-8,11H2,2H3,(H,19,22,23)/t14-,15-,16-/m1/s1
InChIKeyDGSAGIHHQRSAAN-BZUAXINKSA-N
MW330.38 g/mol
LogP1.14
Rot. Bonds5

About 1-[(2R,4R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-5-octa-1,7-diynylpyrimidine-2,4-dione

1-[(2R,4R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-5-octa-1,7-diynylpyrimidine-2,4-dione (PubChem CID 121356688) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is 1-[(2R,4R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-5-octa-1,7-diynylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,4R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-5-octa-1,7-diynylpyrimidine-2,4-dione
PubChem CID121356688
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Name1-[(2R,4R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-5-octa-1,7-diynylpyrimidine-2,4-dione
SMILESC#CCCCCC#Cc1cn([C@H]2C[C@@H](O)[C@@H](CC)O2)c(=O)[nH]c1=O
InChIInChI=1S/C18H22N2O4/c1-3-5-6-7-8-9-10-13-12-20(18(23)19-17(13)22)16-11-14(21)15(4-2)24-16/h1,12,14-16,21H,4-8,11H2,2H3,(H,19,22,23)/t14-,15-,16-/m1/s1
InChIKeyDGSAGIHHQRSAAN-BZUAXINKSA-N
XLogP1.14
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-hepta-1,6-diynyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 102403818
[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-octa-1,7-diynyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
CID 101453940
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-pent-1-ynylpyrimidine-2,4-dione;phosphoric acid
CID 173312179
5-(6-hydroxyhex-1-ynyl)-1-[(2R,4R,5R)-4-hydroxy-5-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 70953350
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-octa-1,7-diynylpyrimidine-2,4-dione
CID 175676884
[[(2R,5R)-5-(5-hexa-1,5-diynyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 88556995
[[hex-5-ynoxy-[[(2R,5R)-3-hydroxy-5-(5-octa-1,7-diynyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylamino]phosphoryl]oxy-oxidophosphoryl] hydrogen phosphate
CID 153446295
1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(3-sulfanylprop-1-ynyl)pyrimidine-2,4-dione
CID 57258638
1-[(2R,4R,5R)-5-[bis(phosphanyl)phosphanyloxymethyl]-4-hydroxyoxolan-2-yl]-5-penta-1,4-diynylpyrimidine-2,4-dione
CID 59267109
5-[3-(dimethylamino)prop-1-ynyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 102123073
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4-phenylbut-1-ynyl)pyrimidine-2,4-dione
CID 121487508
5-(6-hydroxyhex-1-ynyl)-1-[(2R,5R)-5-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 70953114

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-5-octa-1,7-diynylpyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,4R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-5-octa-1,7-diynylpyrimidine-2,4-dione (CID 121356688) is 1-[(2R,4R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-5-octa-1,7-diynylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,4R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-5-octa-1,7-diynylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,4R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-5-octa-1,7-diynylpyrimidine-2,4-dione is C#CCCCCC#Cc1cn([C@H]2C[C@@H](O)[C@@H](CC)O2)c(=O)[nH]c1=O.
What is the InChIKey of 1-[(2R,4R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-5-octa-1,7-diynylpyrimidine-2,4-dione?
The InChIKey is DGSAGIHHQRSAAN-BZUAXINKSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-3-5-6-7-8-9-10-13-12-20(18(23)19-17(13)22)16-11-14(21)15(4-2)24-16/h1,12,14-16,21H,4-8,11H2,2H3,(H,19,22,23)/t14-,15-,16-/m1/s1.
What are the key properties of 1-[(2R,4R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-5-octa-1,7-diynylpyrimidine-2,4-dione?
1-[(2R,4R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-5-octa-1,7-diynylpyrimidine-2,4-dione has a molecular weight of 330.38 g/mol, XLogP of 1.14, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-5-octa-1,7-diynylpyrimidine-2,4-dione is sourced from PubChem (CID 121356688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).