1-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-4-[2-isocyanoethoxy(methyl)phosphanyl]oxyoxolan-2-yl]-5-methyl-2-sulfanylidenepyrimidin-4-one;N-[1-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-4-[2-isocyanoethoxy(methyl)phosphanyl]oxyoxolan-2-yl]-5-methyl-2-sulfanylidenepyrimidin-4-yl]benzamide

C49H77N7O10P2S2Si2 — CID 162027987

IUPAC1-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-4-[2-isocyanoethoxy(methyl)phosphanyl]oxyoxolan-2-yl]-5-methyl-2-sulfanylidenepyrimidin-4-one;N-[1-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-4-[2-isocyanoethoxy(methyl)phosphanyl]oxyoxolan-2-yl]-5-methyl-2-sulfanylidenepyrimidin-4-yl]benzamide
SMILES[C-]#[N+]CCOP(C)OC1[C@@H](CC)O[C@@H](n2cc(C)c(=O)[nH]c2=S)[C@H]1O[Si](C)(C)C(C)(C)C.[C-]#[N+]CCOP(C)OC1[C@@H](CC)O[C@@H](n2cc(C)c(NC(=O)c3ccccc3)nc2=S)[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H41N4O5PSSi.C21H36N3O5PSSi/c1-10-21-22(36-38(7)34-17-16-29-6)23(37-40(8,9)28(3,4)5)26(35-21)32-18-19(2)24(31-27(32)39)30-25(33)20-14-12-11-13-15-20;1-10-15-16(28-30(7)26-12-11-22-6)17(29-32(8,9)21(3,4)5)19(27-15)24-13-14(2)18(25)23-20(24)31/h11-15,18,21-23,26H,10,16-17H2,1-5,7-9H3,(H,30,31,33,39);13,15-17,19H,10-12H2,1-5,7-9H3,(H,23,25,31)/t21-,22?,23+,26-,38?;15-,16?,17+,19-,30?/m11/s1
InChIKeyYVQHFIFAWRMRLY-CJFKWSNUSA-N
MW1106.45 g/mol
LogP12.31
Rot. Bonds20

About 1-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-4-[2-isocyanoethoxy(methyl)phosphanyl]oxyoxolan-2-yl]-5-methyl-2-sulfanylidenepyrimidin-4-one;N-[1-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-4-[2-isocyanoethoxy(methyl)phosphanyl]oxyoxolan-2-yl]-5-methyl-2-sulfanylidenepyrimidin-4-yl]benzamide

1-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-4-[2-isocyanoethoxy(methyl)phosphanyl]oxyoxolan-2-yl]-5-methyl-2-sulfanylidenepyrimidin-4-one;N-[1-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-4-[2-isocyanoethoxy(methyl)phosphanyl]oxyoxolan-2-yl]-5-methyl-2-sulfanylidenepyrimidin-4-yl]benzamide (PubChem CID 162027987) has the molecular formula C49H77N7O10P2S2Si2 and a molecular weight of 1106.45 g/mol. Its IUPAC name is 1-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-4-[2-isocyanoethoxy(methyl)phosphanyl]oxyoxolan-2-yl]-5-methyl-2-sulfanylidenepyrimidin-4-one;N-[1-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-4-[2-isocyanoethoxy(methyl)phosphanyl]oxyoxolan-2-yl]-5-methyl-2-sulfanylidenepyrimidin-4-yl]benzamide.

Molecular Properties

Compound Name1-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-4-[2-isocyanoethoxy(methyl)phosphanyl]oxyoxolan-2-yl]-5-methyl-2-sulfanylidenepyrimidin-4-one;N-[1-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-4-[2-isocyanoethoxy(methyl)phosphanyl]oxyoxolan-2-yl]-5-methyl-2-sulfanylidenepyrimidin-4-yl]benzamide
PubChem CID162027987
Molecular FormulaC49H77N7O10P2S2Si2
Molecular Weight1106.45 g/mol
Exact Mass1105.42
IUPAC Name1-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-4-[2-isocyanoethoxy(methyl)phosphanyl]oxyoxolan-2-yl]-5-methyl-2-sulfanylidenepyrimidin-4-one;N-[1-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-4-[2-isocyanoethoxy(methyl)phosphanyl]oxyoxolan-2-yl]-5-methyl-2-sulfanylidenepyrimidin-4-yl]benzamide
SMILES[C-]#[N+]CCOP(C)OC1[C@@H](CC)O[C@@H](n2cc(C)c(=O)[nH]c2=S)[C@H]1O[Si](C)(C)C(C)(C)C.[C-]#[N+]CCOP(C)OC1[C@@H](CC)O[C@@H](n2cc(C)c(NC(=O)c3ccccc3)nc2=S)[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H41N4O5PSSi.C21H36N3O5PSSi/c1-10-21-22(36-38(7)34-17-16-29-6)23(37-40(8,9)28(3,4)5)26(35-21)32-18-19(2)24(31-27(32)39)30-25(33)20-14-12-11-13-15-20;1-10-15-16(28-30(7)26-12-11-22-6)17(29-32(8,9)21(3,4)5)19(27-15)24-13-14(2)18(25)23-20(24)31/h11-15,18,21-23,26H,10,16-17H2,1-5,7-9H3,(H,30,31,33,39);13,15-17,19H,10-12H2,1-5,7-9H3,(H,23,25,31)/t21-,22?,23+,26-,38?;15-,16?,17+,19-,30?/m11/s1
InChIKeyYVQHFIFAWRMRLY-CJFKWSNUSA-N
XLogP12.31
TPSA167.27 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001106.45
LogP ≤ 512.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-4-[2-isocyanoethoxy(methyl)phosphanyl]oxyoxolan-2-yl]-5-methyl-2-sulfanylidenepyrimidin-4-one;N-[1-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-4-[2-isocyanoethoxy(methyl)phosphanyl]oxyoxolan-2-yl]-5-methyl-2-sulfanylidenepyrimidin-4-yl]benzamide with MolForge

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Related Compounds

N-[1-[(2R,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide;tritiooxymethane
CID 160612711
[(2R,3R,5R)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-(2-isocyanoethoxy)phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(2-isocyanoethoxy)phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(2R,3S,5R)-2-ethyl-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 2-isocyanoethyl phosphate
CID 167615518
N-[1-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-(2-methoxyethoxy)-4-methyloxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide;methane
CID 158239272
N-[1-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-iodo-2-oxopyrimidin-4-yl]benzamide
CID 122232762
N-[9-[(2R,3R,4R,5R)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-ethyl-3-methoxyoxolan-2-yl]-2-fluoropurin-6-yl]benzamide
CID 158314216
1-[(2R,3S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-3-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 159995307
[(2R,4S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-(2-isocyanoethoxy)phosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methyl [(2R,4S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] 2-isocyanoethyl phosphate;[(2R,4S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-(2-isocyanoethoxy)phosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methyl [(2R,4S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] 2-isocyanoethyl phosphate;N-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine
CID 167575726
N-[9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]benzamide
CID 136702798
CID 159155424
CID 159155424
N-[1-[(1S,3R,7R)-1-(deuteriomethyl)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide
CID 159187248
N-[9-[(2R,3S,5R)-4-amino-3-[tert-butyl(dimethyl)silyl]oxy-5-ethyloxolan-2-yl]purin-6-yl]benzamide
CID 174151359
[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxo-4-[4-(3,4,5-trimethylbenzoyl)piperazin-1-yl]butanoate
CID 167556506

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-4-[2-isocyanoethoxy(methyl)phosphanyl]oxyoxolan-2-yl]-5-methyl-2-sulfanylidenepyrimidin-4-one;N-[1-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-4-[2-isocyanoethoxy(methyl)phosphanyl]oxyoxolan-2-yl]-5-methyl-2-sulfanylidenepyrimidin-4-yl]benzamide?
The IUPAC name of 1-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-4-[2-isocyanoethoxy(methyl)phosphanyl]oxyoxolan-2-yl]-5-methyl-2-sulfanylidenepyrimidin-4-one;N-[1-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-4-[2-isocyanoethoxy(methyl)phosphanyl]oxyoxolan-2-yl]-5-methyl-2-sulfanylidenepyrimidin-4-yl]benzamide (CID 162027987) is 1-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-4-[2-isocyanoethoxy(methyl)phosphanyl]oxyoxolan-2-yl]-5-methyl-2-sulfanylidenepyrimidin-4-one;N-[1-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-4-[2-isocyanoethoxy(methyl)phosphanyl]oxyoxolan-2-yl]-5-methyl-2-sulfanylidenepyrimidin-4-yl]benzamide.
What is the SMILES notation for 1-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-4-[2-isocyanoethoxy(methyl)phosphanyl]oxyoxolan-2-yl]-5-methyl-2-sulfanylidenepyrimidin-4-one;N-[1-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-4-[2-isocyanoethoxy(methyl)phosphanyl]oxyoxolan-2-yl]-5-methyl-2-sulfanylidenepyrimidin-4-yl]benzamide?
The canonical SMILES for 1-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-4-[2-isocyanoethoxy(methyl)phosphanyl]oxyoxolan-2-yl]-5-methyl-2-sulfanylidenepyrimidin-4-one;N-[1-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-4-[2-isocyanoethoxy(methyl)phosphanyl]oxyoxolan-2-yl]-5-methyl-2-sulfanylidenepyrimidin-4-yl]benzamide is [C-]#[N+]CCOP(C)OC1[C@@H](CC)O[C@@H](n2cc(C)c(=O)[nH]c2=S)[C@H]1O[Si](C)(C)C(C)(C)C.[C-]#[N+]CCOP(C)OC1[C@@H](CC)O[C@@H](n2cc(C)c(NC(=O)c3ccccc3)nc2=S)[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 1-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-4-[2-isocyanoethoxy(methyl)phosphanyl]oxyoxolan-2-yl]-5-methyl-2-sulfanylidenepyrimidin-4-one;N-[1-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-4-[2-isocyanoethoxy(methyl)phosphanyl]oxyoxolan-2-yl]-5-methyl-2-sulfanylidenepyrimidin-4-yl]benzamide?
The InChIKey is YVQHFIFAWRMRLY-CJFKWSNUSA-N. The full InChI is InChI=1S/C28H41N4O5PSSi.C21H36N3O5PSSi/c1-10-21-22(36-38(7)34-17-16-29-6)23(37-40(8,9)28(3,4)5)26(35-21)32-18-19(2)24(31-27(32)39)30-25(33)20-14-12-11-13-15-20;1-10-15-16(28-30(7)26-12-11-22-6)17(29-32(8,9)21(3,4)5)19(27-15)24-13-14(2)18(25)23-20(24)31/h11-15,18,21-23,26H,10,16-17H2,1-5,7-9H3,(H,30,31,33,39);13,15-17,19H,10-12H2,1-5,7-9H3,(H,23,25,31)/t21-,22?,23+,26-,38?;15-,16?,17+,19-,30?/m11/s1.
What are the key properties of 1-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-4-[2-isocyanoethoxy(methyl)phosphanyl]oxyoxolan-2-yl]-5-methyl-2-sulfanylidenepyrimidin-4-one;N-[1-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-4-[2-isocyanoethoxy(methyl)phosphanyl]oxyoxolan-2-yl]-5-methyl-2-sulfanylidenepyrimidin-4-yl]benzamide?
1-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-4-[2-isocyanoethoxy(methyl)phosphanyl]oxyoxolan-2-yl]-5-methyl-2-sulfanylidenepyrimidin-4-one;N-[1-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-4-[2-isocyanoethoxy(methyl)phosphanyl]oxyoxolan-2-yl]-5-methyl-2-sulfanylidenepyrimidin-4-yl]benzamide has a molecular weight of 1106.45 g/mol, XLogP of 12.31, 20 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-4-[2-isocyanoethoxy(methyl)phosphanyl]oxyoxolan-2-yl]-5-methyl-2-sulfanylidenepyrimidin-4-one;N-[1-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-4-[2-isocyanoethoxy(methyl)phosphanyl]oxyoxolan-2-yl]-5-methyl-2-sulfanylidenepyrimidin-4-yl]benzamide is sourced from PubChem (CID 162027987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).