N-[1-[(2R,3R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-ethynyl-3,4-dihydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]-2-(dimethylamino)acetamide

C21H34N4O6Si — CID 24768017

IUPACN-[1-[(2R,3R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-ethynyl-3,4-dihydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]-2-(dimethylamino)acetamide
SMILESC#C[C@@]1(O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H](n2ccc(NC(=O)CN(C)C)nc2=O)[C@@H]1O
InChIInChI=1S/C21H34N4O6Si/c1-9-21(29)14(13-30-32(7,8)20(2,3)4)31-18(17(21)27)25-11-10-15(23-19(25)28)22-16(26)12-24(5)6/h1,10-11,14,17-18,27,29H,12-13H2,2-8H3,(H,22,23,26,28)/t14-,17+,18-,21-/m1/s1
InChIKeyDLUJXXZWUKGHAO-GCQDIAHQSA-N
MW466.61 g/mol
LogP0.39
Rot. Bonds7

About N-[1-[(2R,3R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-ethynyl-3,4-dihydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]-2-(dimethylamino)acetamide

N-[1-[(2R,3R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-ethynyl-3,4-dihydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]-2-(dimethylamino)acetamide (PubChem CID 24768017) has the molecular formula C21H34N4O6Si and a molecular weight of 466.61 g/mol. Its IUPAC name is N-[1-[(2R,3R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-ethynyl-3,4-dihydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]-2-(dimethylamino)acetamide.

Molecular Properties

Compound NameN-[1-[(2R,3R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-ethynyl-3,4-dihydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]-2-(dimethylamino)acetamide
PubChem CID24768017
Molecular FormulaC21H34N4O6Si
Molecular Weight466.61 g/mol
Exact Mass466.22
IUPAC NameN-[1-[(2R,3R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-ethynyl-3,4-dihydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]-2-(dimethylamino)acetamide
SMILESC#C[C@@]1(O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H](n2ccc(NC(=O)CN(C)C)nc2=O)[C@@H]1O
InChIInChI=1S/C21H34N4O6Si/c1-9-21(29)14(13-30-32(7,8)20(2,3)4)31-18(17(21)27)25-11-10-15(23-19(25)28)22-16(26)12-24(5)6/h1,10-11,14,17-18,27,29H,12-13H2,2-8H3,(H,22,23,26,28)/t14-,17+,18-,21-/m1/s1
InChIKeyDLUJXXZWUKGHAO-GCQDIAHQSA-N
XLogP0.39
TPSA126.15 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.61
LogP ≤ 50.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

2-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-5-[4-(methylamino)-2-oxopyrimidin-1-yl]oxolan-3-yl]acetamide
CID 11656789
4-amino-1-[(2R,3R,4S,5R)-4-ethynyl-3,4-dihydroxy-5-[tri(propan-2-yl)silyloxymethyl]oxolan-2-yl]pyrimidin-2-one
CID 24768001
[(2R,3R,4R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-cyanooxolan-3-yl] methanesulfonate
CID 14991788
N-[1-[(5R,6R,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2lambda6-thiaspiro[4.4]non-3-en-8-yl]-2-oxopyrimidin-4-yl]acetamide
CID 14991794
2-[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxyoxolan-3-yl]-N-methylacetamide
CID 11649603
4-amino-1-[(2R,3R,4S)-4-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 139195420
2-methoxyethyl N-[1-[(2R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluoro-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate;hydrofluoride
CID 159836944
2-(dimethylamino)-N-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methylideneoxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide
CID 139622844
1-[(2R,4S,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-4-(hydroxyamino)pyrimidin-2-one
CID 169066976
1-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-4-(hydroxyamino)pyrimidin-2-one
CID 169173352
N-[1-[(2R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]benzamide
CID 171341738
[(2R,3S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[2-oxo-4-(prop-2-enoxycarbonylamino)pyrimidin-1-yl]oxolan-3-yl] acetate
CID 101171819

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2R,3R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-ethynyl-3,4-dihydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]-2-(dimethylamino)acetamide?
The IUPAC name of N-[1-[(2R,3R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-ethynyl-3,4-dihydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]-2-(dimethylamino)acetamide (CID 24768017) is N-[1-[(2R,3R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-ethynyl-3,4-dihydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]-2-(dimethylamino)acetamide.
What is the SMILES notation for N-[1-[(2R,3R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-ethynyl-3,4-dihydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]-2-(dimethylamino)acetamide?
The canonical SMILES for N-[1-[(2R,3R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-ethynyl-3,4-dihydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]-2-(dimethylamino)acetamide is C#C[C@@]1(O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H](n2ccc(NC(=O)CN(C)C)nc2=O)[C@@H]1O.
What is the InChIKey of N-[1-[(2R,3R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-ethynyl-3,4-dihydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]-2-(dimethylamino)acetamide?
The InChIKey is DLUJXXZWUKGHAO-GCQDIAHQSA-N. The full InChI is InChI=1S/C21H34N4O6Si/c1-9-21(29)14(13-30-32(7,8)20(2,3)4)31-18(17(21)27)25-11-10-15(23-19(25)28)22-16(26)12-24(5)6/h1,10-11,14,17-18,27,29H,12-13H2,2-8H3,(H,22,23,26,28)/t14-,17+,18-,21-/m1/s1.
What are the key properties of N-[1-[(2R,3R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-ethynyl-3,4-dihydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]-2-(dimethylamino)acetamide?
N-[1-[(2R,3R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-ethynyl-3,4-dihydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]-2-(dimethylamino)acetamide has a molecular weight of 466.61 g/mol, XLogP of 0.39, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2R,3R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-ethynyl-3,4-dihydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]-2-(dimethylamino)acetamide is sourced from PubChem (CID 24768017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).