N-[9-[3-[bis(hydroxymethyl)-methylsilyl]propyl]purin-6-yl]benzamide

C18H23N5O3Si — CID 10524145

IUPACN-[9-[3-[bis(hydroxymethyl)-methylsilyl]propyl]purin-6-yl]benzamide
SMILESC[Si](CO)(CO)CCCn1cnc2c(NC(=O)c3ccccc3)ncnc21
InChIInChI=1S/C18H23N5O3Si/c1-27(12-24,13-25)9-5-8-23-11-21-15-16(19-10-20-17(15)23)22-18(26)14-6-3-2-4-7-14/h2-4,6-7,10-11,24-25H,5,8-9,12-13H2,1H3,(H,19,20,22,26)
InChIKeyXATBDWQLAZPNCL-UHFFFAOYSA-N
MW385.50 g/mol
LogP1.61
Rot. Bonds8

About N-[9-[3-[bis(hydroxymethyl)-methylsilyl]propyl]purin-6-yl]benzamide

N-[9-[3-[bis(hydroxymethyl)-methylsilyl]propyl]purin-6-yl]benzamide (PubChem CID 10524145) has the molecular formula C18H23N5O3Si and a molecular weight of 385.50 g/mol. Its IUPAC name is N-[9-[3-[bis(hydroxymethyl)-methylsilyl]propyl]purin-6-yl]benzamide.

Molecular Properties

Compound NameN-[9-[3-[bis(hydroxymethyl)-methylsilyl]propyl]purin-6-yl]benzamide
PubChem CID10524145
Molecular FormulaC18H23N5O3Si
Molecular Weight385.50 g/mol
Exact Mass385.16
IUPAC NameN-[9-[3-[bis(hydroxymethyl)-methylsilyl]propyl]purin-6-yl]benzamide
SMILESC[Si](CO)(CO)CCCn1cnc2c(NC(=O)c3ccccc3)ncnc21
InChIInChI=1S/C18H23N5O3Si/c1-27(12-24,13-25)9-5-8-23-11-21-15-16(19-10-20-17(15)23)22-18(26)14-6-3-2-4-7-14/h2-4,6-7,10-11,24-25H,5,8-9,12-13H2,1H3,(H,19,20,22,26)
InChIKeyXATBDWQLAZPNCL-UHFFFAOYSA-N
XLogP1.61
TPSA113.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.50
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[9-(3-methylhexan-3-yl)purin-6-yl]benzamide
CID 174164210
N-[7-(4-hydroxybutyl)pyrrolo[2,3-d]pyrimidin-4-yl]benzamide
CID 170104162
3-(6-anilinopurin-9-yl)propan-1-ol
CID 165357858
N-[9-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]purin-6-yl]benzamide
CID 155643412
N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]purin-6-yl](15N)benzamide
CID 11079354
N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl](15N)benzamide
CID 11406153
N-[9-[(3R,4S)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]purin-6-yl]benzamide
CID 178066679
N-[9-[(2R,3S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]benzamide
CID 13009043
N-[9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 163478876
N-[9-[(2R,3S,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-6-yl]benzamide
CID 126544773
4-ethyl-N-(9-methylpurin-6-yl)benzamide
CID 163496172
N-[9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 67084775

Frequently Asked Questions

What is the IUPAC name of N-[9-[3-[bis(hydroxymethyl)-methylsilyl]propyl]purin-6-yl]benzamide?
The IUPAC name of N-[9-[3-[bis(hydroxymethyl)-methylsilyl]propyl]purin-6-yl]benzamide (CID 10524145) is N-[9-[3-[bis(hydroxymethyl)-methylsilyl]propyl]purin-6-yl]benzamide.
What is the SMILES notation for N-[9-[3-[bis(hydroxymethyl)-methylsilyl]propyl]purin-6-yl]benzamide?
The canonical SMILES for N-[9-[3-[bis(hydroxymethyl)-methylsilyl]propyl]purin-6-yl]benzamide is C[Si](CO)(CO)CCCn1cnc2c(NC(=O)c3ccccc3)ncnc21.
What is the InChIKey of N-[9-[3-[bis(hydroxymethyl)-methylsilyl]propyl]purin-6-yl]benzamide?
The InChIKey is XATBDWQLAZPNCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O3Si/c1-27(12-24,13-25)9-5-8-23-11-21-15-16(19-10-20-17(15)23)22-18(26)14-6-3-2-4-7-14/h2-4,6-7,10-11,24-25H,5,8-9,12-13H2,1H3,(H,19,20,22,26).
What are the key properties of N-[9-[3-[bis(hydroxymethyl)-methylsilyl]propyl]purin-6-yl]benzamide?
N-[9-[3-[bis(hydroxymethyl)-methylsilyl]propyl]purin-6-yl]benzamide has a molecular weight of 385.50 g/mol, XLogP of 1.61, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[3-[bis(hydroxymethyl)-methylsilyl]propyl]purin-6-yl]benzamide is sourced from PubChem (CID 10524145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).