1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(Z)-2-trimethylsilylbut-1-en-3-ynyl]pyrimidine-2,4-dione

C16H22N2O5Si — CID 87536649

IUPAC1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(Z)-2-trimethylsilylbut-1-en-3-ynyl]pyrimidine-2,4-dione
SMILESC#C/C(=C/c1cn([C@@H]2CC(O)[C@H](CO)O2)c(=O)[nH]c1=O)[Si](C)(C)C
InChIInChI=1S/C16H22N2O5Si/c1-5-11(24(2,3)4)6-10-8-18(16(22)17-15(10)21)14-7-12(20)13(9-19)23-14/h1,6,8,12-14,19-20H,7,9H2,2-4H3,(H,17,21,22)/b11-6-/t12?,13-,14-/m0/s1
InChIKeyQSNXKQFNOCXDOP-SDLNCBIMSA-N
MW350.45 g/mol
LogP0.07
Rot. Bonds4

About 1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(Z)-2-trimethylsilylbut-1-en-3-ynyl]pyrimidine-2,4-dione

1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(Z)-2-trimethylsilylbut-1-en-3-ynyl]pyrimidine-2,4-dione (PubChem CID 87536649) has the molecular formula C16H22N2O5Si and a molecular weight of 350.45 g/mol. Its IUPAC name is 1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(Z)-2-trimethylsilylbut-1-en-3-ynyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(Z)-2-trimethylsilylbut-1-en-3-ynyl]pyrimidine-2,4-dione
PubChem CID87536649
Molecular FormulaC16H22N2O5Si
Molecular Weight350.45 g/mol
Exact Mass350.13
IUPAC Name1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(Z)-2-trimethylsilylbut-1-en-3-ynyl]pyrimidine-2,4-dione
SMILESC#C/C(=C/c1cn([C@@H]2CC(O)[C@H](CO)O2)c(=O)[nH]c1=O)[Si](C)(C)C
InChIInChI=1S/C16H22N2O5Si/c1-5-11(24(2,3)4)6-10-8-18(16(22)17-15(10)21)14-7-12(20)13(9-19)23-14/h1,6,8,12-14,19-20H,7,9H2,2-4H3,(H,17,21,22)/b11-6-/t12?,13-,14-/m0/s1
InChIKeyQSNXKQFNOCXDOP-SDLNCBIMSA-N
XLogP0.07
TPSA104.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.45
LogP ≤ 50.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(E)-2-trimethylsilylethenyl]pyrimidine-2,4-dione
CID 10758516
ethane;5-ethenyl-1-[(4S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 169131202
5-ethenyl-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 89341494
5-[(E)-2-bromoethenyl]-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 57449483
5-[(Z)-2-bromoethenyl]-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 6249422
(E)-3-[1-[(2S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enenitrile
CID 173475709
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
3-[1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoic acid
CID 91043014
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;mercury
CID 174898498
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;isothiocyanic acid
CID 172815455
1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(methylamino)pyrimidine-2,4-dione
CID 22253316

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(Z)-2-trimethylsilylbut-1-en-3-ynyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(Z)-2-trimethylsilylbut-1-en-3-ynyl]pyrimidine-2,4-dione (CID 87536649) is 1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(Z)-2-trimethylsilylbut-1-en-3-ynyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(Z)-2-trimethylsilylbut-1-en-3-ynyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(Z)-2-trimethylsilylbut-1-en-3-ynyl]pyrimidine-2,4-dione is C#C/C(=C/c1cn([C@@H]2CC(O)[C@H](CO)O2)c(=O)[nH]c1=O)[Si](C)(C)C.
What is the InChIKey of 1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(Z)-2-trimethylsilylbut-1-en-3-ynyl]pyrimidine-2,4-dione?
The InChIKey is QSNXKQFNOCXDOP-SDLNCBIMSA-N. The full InChI is InChI=1S/C16H22N2O5Si/c1-5-11(24(2,3)4)6-10-8-18(16(22)17-15(10)21)14-7-12(20)13(9-19)23-14/h1,6,8,12-14,19-20H,7,9H2,2-4H3,(H,17,21,22)/b11-6-/t12?,13-,14-/m0/s1.
What are the key properties of 1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(Z)-2-trimethylsilylbut-1-en-3-ynyl]pyrimidine-2,4-dione?
1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(Z)-2-trimethylsilylbut-1-en-3-ynyl]pyrimidine-2,4-dione has a molecular weight of 350.45 g/mol, XLogP of 0.07, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(Z)-2-trimethylsilylbut-1-en-3-ynyl]pyrimidine-2,4-dione is sourced from PubChem (CID 87536649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).