CID 160911649

C44H83IN12O10Si2 — CID 160911649

IUPAC—
SMILESC.C.C.CC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](C)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)[nH]1.CC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)[nH]1.[2H]N([3H])I
InChIInChI=1S/C21H35N5O5Si.C20H34N6O5Si.3CH4.H2IN/c1-11(2)17(28)24-20-23-16-14(18(29)25-20)22-10-26(16)19-15(12(3)13(9-27)30-19)31-32(7,8)21(4,5)6;1-10(2)16(28)24-19-23-15-13(17(29)25-19)22-9-26(15)18-14(12(21)11(8-27)30-18)31-32(6,7)20(3,4)5;;;;1-2/h10-13,15,19,27H,9H2,1-8H3,(H2,23,24,25,28,29);9-12,14,18,27H,8,21H2,1-7H3,(H2,23,24,25,28,29);3*1H4;2H2/t12-,13-,15-,19-;11-,12-,14-,18-;;;;/m11..../s1/i/hTD
InChIKeySQWDDVJPXZYAPH-BTMPWSDJSA-N
MW1126.31 g/mol
LogP6.16
Rot. Bonds12

About CID 160911649

CID 160911649 (PubChem CID 160911649) has the molecular formula C44H83IN12O10Si2 and a molecular weight of 1126.31 g/mol.

Molecular Properties

Compound NameCID 160911649
PubChem CID160911649
Molecular FormulaC44H83IN12O10Si2
Molecular Weight1126.31 g/mol
Exact Mass1125.51
IUPAC Name—
SMILESC.C.C.CC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](C)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)[nH]1.CC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)[nH]1.[2H]N([3H])I
InChIInChI=1S/C21H35N5O5Si.C20H34N6O5Si.3CH4.H2IN/c1-11(2)17(28)24-20-23-16-14(18(29)25-20)22-10-26(16)19-15(12(3)13(9-27)30-19)31-32(7,8)21(4,5)6;1-10(2)16(28)24-19-23-15-13(17(29)25-19)22-9-26(15)18-14(12(21)11(8-27)30-18)31-32(6,7)20(3,4)5;;;;1-2/h10-13,15,19,27H,9H2,1-8H3,(H2,23,24,25,28,29);9-12,14,18,27H,8,21H2,1-7H3,(H2,23,24,25,28,29);3*1H4;2H2/t12-,13-,15-,19-;11-,12-,14-,18-;;;;/m11..../s1/i/hTD
InChIKeySQWDDVJPXZYAPH-BTMPWSDJSA-N
XLogP6.16
TPSA314.76 Ų
H-Bond Donors8
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms69
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001126.31
LogP ≤ 56.16
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-oxido-oxophosphanium
CID 140772408
N-[9-[3-[tert-butyl(dimethyl)silyl]oxy-5-(deuteriomethyl)-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;methane;tritiooxymethane
CID 161178681
N-[9-[(2R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 174045120
N-[9-[(2R,3R,4R,5S)-5-[dideuterio(hydroxy)methyl]-4-methyl-3-(trideuteriomethoxy)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 165006721
[(2R,3S,4R,5R)-4-amino-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 146945686
N-[9-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-4-(2-phenylethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 174151392
N-[9-[(4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 137249436
N-[9-[3-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-2,3-dihydrofuran-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 174012162
tert-butyl (2S,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolane-2-carboxylate
CID 174070242
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
bis[[(4S,5R)-4-fluoro-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy]-oxophosphanium
CID 174232702
N-[9-[(2R,4S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 135708392

Frequently Asked Questions

What is the IUPAC name of CID 160911649?
The IUPAC name of CID 160911649 (CID 160911649) is not available.
What is the SMILES notation for CID 160911649?
The canonical SMILES for CID 160911649 is C.C.C.CC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](C)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)[nH]1.CC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)[nH]1.[2H]N([3H])I.
What is the InChIKey of CID 160911649?
The InChIKey is SQWDDVJPXZYAPH-BTMPWSDJSA-N. The full InChI is InChI=1S/C21H35N5O5Si.C20H34N6O5Si.3CH4.H2IN/c1-11(2)17(28)24-20-23-16-14(18(29)25-20)22-10-26(16)19-15(12(3)13(9-27)30-19)31-32(7,8)21(4,5)6;1-10(2)16(28)24-19-23-15-13(17(29)25-19)22-9-26(15)18-14(12(21)11(8-27)30-18)31-32(6,7)20(3,4)5;;;;1-2/h10-13,15,19,27H,9H2,1-8H3,(H2,23,24,25,28,29);9-12,14,18,27H,8,21H2,1-7H3,(H2,23,24,25,28,29);3*1H4;2H2/t12-,13-,15-,19-;11-,12-,14-,18-;;;;/m11..../s1/i/hTD.
What are the key properties of CID 160911649?
CID 160911649 has a molecular weight of 1126.31 g/mol, XLogP of 6.16, 12 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160911649 is sourced from PubChem (CID 160911649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).