N-[9-[(2S,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-8-iodopurin-6-yl]benzamide

C23H30IN5O4Si — CID 176808499

IUPACN-[9-[(2S,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-8-iodopurin-6-yl]benzamide
SMILESCC(C)(C)[Si](C)(C)OC[C@@H]1O[C@H](n2c(I)nc3c(NC(=O)c4ccccc4)ncnc32)C[C@@H]1O
InChIInChI=1S/C23H30IN5O4Si/c1-23(2,3)34(4,5)32-12-16-15(30)11-17(33-16)29-20-18(27-22(29)24)19(25-13-26-20)28-21(31)14-9-7-6-8-10-14/h6-10,13,15-17,30H,11-12H2,1-5H3,(H,25,26,28,31)/t15-,16-,17-/m0/s1
InChIKeyNJSWKARQRUBVHC-ULQDDVLXSA-N
MW595.51 g/mol
LogP4.35
Rot. Bonds6

About N-[9-[(2S,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-8-iodopurin-6-yl]benzamide

N-[9-[(2S,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-8-iodopurin-6-yl]benzamide (PubChem CID 176808499) has the molecular formula C23H30IN5O4Si and a molecular weight of 595.51 g/mol. Its IUPAC name is N-[9-[(2S,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-8-iodopurin-6-yl]benzamide.

Molecular Properties

Compound NameN-[9-[(2S,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-8-iodopurin-6-yl]benzamide
PubChem CID176808499
Molecular FormulaC23H30IN5O4Si
Molecular Weight595.51 g/mol
Exact Mass595.11
IUPAC NameN-[9-[(2S,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-8-iodopurin-6-yl]benzamide
SMILESCC(C)(C)[Si](C)(C)OC[C@@H]1O[C@H](n2c(I)nc3c(NC(=O)c4ccccc4)ncnc32)C[C@@H]1O
InChIInChI=1S/C23H30IN5O4Si/c1-23(2,3)34(4,5)32-12-16-15(30)11-17(33-16)29-20-18(27-22(29)24)19(25-13-26-20)28-21(31)14-9-7-6-8-10-14/h6-10,13,15-17,30H,11-12H2,1-5H3,(H,25,26,28,31)/t15-,16-,17-/m0/s1
InChIKeyNJSWKARQRUBVHC-ULQDDVLXSA-N
XLogP4.35
TPSA111.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.51
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[9-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 21177225
N-[9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-8-bromopurin-6-yl]benzamide
CID 14656958
N-[(1R,11R,12R,13S)-13-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-15-oxa-2,4,6,9-tetrazatetracyclo[10.2.1.02,10.03,8]pentadeca-3,5,7,9-tetraen-7-yl]benzamide
CID 15375546
N-[(1R,12S,13S)-13-[tert-butyl(dimethyl)silyl]oxy-11-oxo-15-oxa-2,4,6,9-tetrazatetracyclo[10.2.1.02,10.03,8]pentadeca-3,5,7,9-tetraen-7-yl]benzamide
CID 10718998
N-[9-[(2R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 67717718
N-[9-[(2R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(methylsulfanylmethoxy)oxolan-2-yl]purin-6-yl]benzamide
CID 166508240
N-[9-[(3aR,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-8-bromopurin-6-yl]benzamide
CID 15509541
N-[9-[(2S,4S,5S)-4-(azidomethoxy)-5-(hydroxymethyl)oxolan-2-yl]-8-iodopurin-6-yl]benzamide
CID 176808439
N-[9-[(2R,3S,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluoro-3-hydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 142536252
N-[9-[(2R,3R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 158147801
N-[7-[4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide
CID 77234462
N-[9-[(2R,3R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-3-(2-methoxyethoxy)oxolan-2-yl]purin-6-yl]benzamide
CID 177314930

Frequently Asked Questions

What is the IUPAC name of N-[9-[(2S,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-8-iodopurin-6-yl]benzamide?
The IUPAC name of N-[9-[(2S,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-8-iodopurin-6-yl]benzamide (CID 176808499) is N-[9-[(2S,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-8-iodopurin-6-yl]benzamide.
What is the SMILES notation for N-[9-[(2S,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-8-iodopurin-6-yl]benzamide?
The canonical SMILES for N-[9-[(2S,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-8-iodopurin-6-yl]benzamide is CC(C)(C)[Si](C)(C)OC[C@@H]1O[C@H](n2c(I)nc3c(NC(=O)c4ccccc4)ncnc32)C[C@@H]1O.
What is the InChIKey of N-[9-[(2S,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-8-iodopurin-6-yl]benzamide?
The InChIKey is NJSWKARQRUBVHC-ULQDDVLXSA-N. The full InChI is InChI=1S/C23H30IN5O4Si/c1-23(2,3)34(4,5)32-12-16-15(30)11-17(33-16)29-20-18(27-22(29)24)19(25-13-26-20)28-21(31)14-9-7-6-8-10-14/h6-10,13,15-17,30H,11-12H2,1-5H3,(H,25,26,28,31)/t15-,16-,17-/m0/s1.
What are the key properties of N-[9-[(2S,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-8-iodopurin-6-yl]benzamide?
N-[9-[(2S,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-8-iodopurin-6-yl]benzamide has a molecular weight of 595.51 g/mol, XLogP of 4.35, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(2S,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-8-iodopurin-6-yl]benzamide is sourced from PubChem (CID 176808499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).