4-amino-1-[(2S,5R)-2-[[tert-butyl(diphenyl)silyl]-hydroxymethyl]-1,3-oxathiolan-5-yl]pyrimidin-2-one

C24H29N3O3SSi — CID 22881112

IUPAC4-amino-1-[(2S,5R)-2-[[tert-butyl(diphenyl)silyl]-hydroxymethyl]-1,3-oxathiolan-5-yl]pyrimidin-2-one
SMILESCC(C)(C)[Si](c1ccccc1)(c1ccccc1)C(O)[C@H]1O[C@@H](n2ccc(N)nc2=O)CS1
InChIInChI=1S/C24H29N3O3SSi/c1-24(2,3)32(17-10-6-4-7-11-17,18-12-8-5-9-13-18)21(28)22-30-20(16-31-22)27-15-14-19(25)26-23(27)29/h4-15,20-22,28H,16H2,1-3H3,(H2,25,26,29)/t20-,21?,22+/m1/s1
InChIKeyUVKSJARXCPUYSU-QFMSAKRMSA-N
MW467.67 g/mol
LogP2.38
Rot. Bonds5

About 4-amino-1-[(2S,5R)-2-[[tert-butyl(diphenyl)silyl]-hydroxymethyl]-1,3-oxathiolan-5-yl]pyrimidin-2-one

4-amino-1-[(2S,5R)-2-[[tert-butyl(diphenyl)silyl]-hydroxymethyl]-1,3-oxathiolan-5-yl]pyrimidin-2-one (PubChem CID 22881112) has the molecular formula C24H29N3O3SSi and a molecular weight of 467.67 g/mol. Its IUPAC name is 4-amino-1-[(2S,5R)-2-[[tert-butyl(diphenyl)silyl]-hydroxymethyl]-1,3-oxathiolan-5-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(2S,5R)-2-[[tert-butyl(diphenyl)silyl]-hydroxymethyl]-1,3-oxathiolan-5-yl]pyrimidin-2-one
PubChem CID22881112
Molecular FormulaC24H29N3O3SSi
Molecular Weight467.67 g/mol
Exact Mass467.17
IUPAC Name4-amino-1-[(2S,5R)-2-[[tert-butyl(diphenyl)silyl]-hydroxymethyl]-1,3-oxathiolan-5-yl]pyrimidin-2-one
SMILESCC(C)(C)[Si](c1ccccc1)(c1ccccc1)C(O)[C@H]1O[C@@H](n2ccc(N)nc2=O)CS1
InChIInChI=1S/C24H29N3O3SSi/c1-24(2,3)32(17-10-6-4-7-11-17,18-12-8-5-9-13-18)21(28)22-30-20(16-31-22)27-15-14-19(25)26-23(27)29/h4-15,20-22,28H,16H2,1-3H3,(H2,25,26,29)/t20-,21?,22+/m1/s1
InChIKeyUVKSJARXCPUYSU-QFMSAKRMSA-N
XLogP2.38
TPSA90.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.67
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-amino-1-[2-(1-hydroxyethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one
CID 91368012
4-amino-1-[(2S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-oxathiolan-5-yl]pyrimidin-2-one
CID 11256415
4-amino-1-[(2R,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]pyrimidin-2-one
CID 150696636
(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolane-2-carbaldehyde
CID 170456008
sodium;4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;hydride
CID 175228368
4-amino-1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;phosphoric acid
CID 173006607
bis(4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one);sulfuric acid
CID 78322817
4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one phosphate
CID 56847966
N-[1-[(2R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]acetamide
CID 10255748
4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;3-hydroxynaphthalene-2-carboxylic acid
CID 51353489
4-amino-1-[(2R,4S,5S)-4-[[tert-butyl(diphenyl)silyl]oxyamino]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]pyrimidin-2-one
CID 10580719
4-amino-1-[(2R,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-diethoxyphosphoryl-4-hydroxyoxolan-2-yl]pyrimidin-2-one
CID 10722307

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2S,5R)-2-[[tert-butyl(diphenyl)silyl]-hydroxymethyl]-1,3-oxathiolan-5-yl]pyrimidin-2-one?
The IUPAC name of 4-amino-1-[(2S,5R)-2-[[tert-butyl(diphenyl)silyl]-hydroxymethyl]-1,3-oxathiolan-5-yl]pyrimidin-2-one (CID 22881112) is 4-amino-1-[(2S,5R)-2-[[tert-butyl(diphenyl)silyl]-hydroxymethyl]-1,3-oxathiolan-5-yl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(2S,5R)-2-[[tert-butyl(diphenyl)silyl]-hydroxymethyl]-1,3-oxathiolan-5-yl]pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(2S,5R)-2-[[tert-butyl(diphenyl)silyl]-hydroxymethyl]-1,3-oxathiolan-5-yl]pyrimidin-2-one is CC(C)(C)[Si](c1ccccc1)(c1ccccc1)C(O)[C@H]1O[C@@H](n2ccc(N)nc2=O)CS1.
What is the InChIKey of 4-amino-1-[(2S,5R)-2-[[tert-butyl(diphenyl)silyl]-hydroxymethyl]-1,3-oxathiolan-5-yl]pyrimidin-2-one?
The InChIKey is UVKSJARXCPUYSU-QFMSAKRMSA-N. The full InChI is InChI=1S/C24H29N3O3SSi/c1-24(2,3)32(17-10-6-4-7-11-17,18-12-8-5-9-13-18)21(28)22-30-20(16-31-22)27-15-14-19(25)26-23(27)29/h4-15,20-22,28H,16H2,1-3H3,(H2,25,26,29)/t20-,21?,22+/m1/s1.
What are the key properties of 4-amino-1-[(2S,5R)-2-[[tert-butyl(diphenyl)silyl]-hydroxymethyl]-1,3-oxathiolan-5-yl]pyrimidin-2-one?
4-amino-1-[(2S,5R)-2-[[tert-butyl(diphenyl)silyl]-hydroxymethyl]-1,3-oxathiolan-5-yl]pyrimidin-2-one has a molecular weight of 467.67 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2S,5R)-2-[[tert-butyl(diphenyl)silyl]-hydroxymethyl]-1,3-oxathiolan-5-yl]pyrimidin-2-one is sourced from PubChem (CID 22881112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).