1-[(2S,5S)-5-[(3S)-4-(2,6-dimethylphenyl)-3-hydroxybutyl]-4-hydroxyoxolan-2-yl]-5-ethylpyrimidine-2,4-dione

C22H30N2O5 — CID 67898057

IUPAC1-[(2S,5S)-5-[(3S)-4-(2,6-dimethylphenyl)-3-hydroxybutyl]-4-hydroxyoxolan-2-yl]-5-ethylpyrimidine-2,4-dione
SMILESCCc1cn([C@@H]2CC(O)[C@H](CC[C@H](O)Cc3c(C)cccc3C)O2)c(=O)[nH]c1=O
InChIInChI=1S/C22H30N2O5/c1-4-15-12-24(22(28)23-21(15)27)20-11-18(26)19(29-20)9-8-16(25)10-17-13(2)6-5-7-14(17)3/h5-7,12,16,18-20,25-26H,4,8-11H2,1-3H3,(H,23,27,28)/t16-,18?,19-,20-/m0/s1
InChIKeyGBXASEAGBVMQOB-ZCGPSCNVSA-N
MW402.49 g/mol
LogP1.75
Rot. Bonds7

About 1-[(2S,5S)-5-[(3S)-4-(2,6-dimethylphenyl)-3-hydroxybutyl]-4-hydroxyoxolan-2-yl]-5-ethylpyrimidine-2,4-dione

1-[(2S,5S)-5-[(3S)-4-(2,6-dimethylphenyl)-3-hydroxybutyl]-4-hydroxyoxolan-2-yl]-5-ethylpyrimidine-2,4-dione (PubChem CID 67898057) has the molecular formula C22H30N2O5 and a molecular weight of 402.49 g/mol. Its IUPAC name is 1-[(2S,5S)-5-[(3S)-4-(2,6-dimethylphenyl)-3-hydroxybutyl]-4-hydroxyoxolan-2-yl]-5-ethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2S,5S)-5-[(3S)-4-(2,6-dimethylphenyl)-3-hydroxybutyl]-4-hydroxyoxolan-2-yl]-5-ethylpyrimidine-2,4-dione
PubChem CID67898057
Molecular FormulaC22H30N2O5
Molecular Weight402.49 g/mol
Exact Mass402.22
IUPAC Name1-[(2S,5S)-5-[(3S)-4-(2,6-dimethylphenyl)-3-hydroxybutyl]-4-hydroxyoxolan-2-yl]-5-ethylpyrimidine-2,4-dione
SMILESCCc1cn([C@@H]2CC(O)[C@H](CC[C@H](O)Cc3c(C)cccc3C)O2)c(=O)[nH]c1=O
InChIInChI=1S/C22H30N2O5/c1-4-15-12-24(22(28)23-21(15)27)20-11-18(26)19(29-20)9-8-16(25)10-17-13(2)6-5-7-14(17)3/h5-7,12,16,18-20,25-26H,4,8-11H2,1-3H3,(H,23,27,28)/t16-,18?,19-,20-/m0/s1
InChIKeyGBXASEAGBVMQOB-ZCGPSCNVSA-N
XLogP1.75
TPSA104.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S,5S)-2-[(3S)-4-(2,6-dichlorophenyl)-3-hydroxybutyl]-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 70399280
5-ethyl-1-[(2R,4S,5R)-4-hydroxy-5-(4-phenylbutyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 54180454
N-[[5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-2-methylbenzamide
CID 21158116
5-ethyl-1-[(2S,5S)-4-hydroxy-5-(trityloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 57021254
N-[[(2S,5S)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]benzamide
CID 57058563
[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 4-methylbenzenesulfonate
CID 5280128
1-[(2S,5S)-5-[[(2,3-dichlorophenyl)methylamino]methyl]-4-hydroxyoxolan-2-yl]-5-ethylpyrimidine-2,4-dione
CID 57136416
ethyl 2-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetate
CID 13023019
[(2S,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylazanium
CID 7272008
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;methane
CID 174884873
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
N-[[(2S,5S)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-3-phenylbutanamide
CID 57238319

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,5S)-5-[(3S)-4-(2,6-dimethylphenyl)-3-hydroxybutyl]-4-hydroxyoxolan-2-yl]-5-ethylpyrimidine-2,4-dione?
The IUPAC name of 1-[(2S,5S)-5-[(3S)-4-(2,6-dimethylphenyl)-3-hydroxybutyl]-4-hydroxyoxolan-2-yl]-5-ethylpyrimidine-2,4-dione (CID 67898057) is 1-[(2S,5S)-5-[(3S)-4-(2,6-dimethylphenyl)-3-hydroxybutyl]-4-hydroxyoxolan-2-yl]-5-ethylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2S,5S)-5-[(3S)-4-(2,6-dimethylphenyl)-3-hydroxybutyl]-4-hydroxyoxolan-2-yl]-5-ethylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(2S,5S)-5-[(3S)-4-(2,6-dimethylphenyl)-3-hydroxybutyl]-4-hydroxyoxolan-2-yl]-5-ethylpyrimidine-2,4-dione is CCc1cn([C@@H]2CC(O)[C@H](CC[C@H](O)Cc3c(C)cccc3C)O2)c(=O)[nH]c1=O.
What is the InChIKey of 1-[(2S,5S)-5-[(3S)-4-(2,6-dimethylphenyl)-3-hydroxybutyl]-4-hydroxyoxolan-2-yl]-5-ethylpyrimidine-2,4-dione?
The InChIKey is GBXASEAGBVMQOB-ZCGPSCNVSA-N. The full InChI is InChI=1S/C22H30N2O5/c1-4-15-12-24(22(28)23-21(15)27)20-11-18(26)19(29-20)9-8-16(25)10-17-13(2)6-5-7-14(17)3/h5-7,12,16,18-20,25-26H,4,8-11H2,1-3H3,(H,23,27,28)/t16-,18?,19-,20-/m0/s1.
What are the key properties of 1-[(2S,5S)-5-[(3S)-4-(2,6-dimethylphenyl)-3-hydroxybutyl]-4-hydroxyoxolan-2-yl]-5-ethylpyrimidine-2,4-dione?
1-[(2S,5S)-5-[(3S)-4-(2,6-dimethylphenyl)-3-hydroxybutyl]-4-hydroxyoxolan-2-yl]-5-ethylpyrimidine-2,4-dione has a molecular weight of 402.49 g/mol, XLogP of 1.75, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,5S)-5-[(3S)-4-(2,6-dimethylphenyl)-3-hydroxybutyl]-4-hydroxyoxolan-2-yl]-5-ethylpyrimidine-2,4-dione is sourced from PubChem (CID 67898057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).